From 87175f6f08fb42a2b2a1e429ae53cfcdfde3681e Mon Sep 17 00:00:00 2001 From: bc118 Date: Sun, 19 Nov 2023 10:55:42 -0500 Subject: [PATCH 01/12] rename function variables --- ...dral_with_Gaussian_and_write_all_files.rst | 53 +- .../dihedral_fit/fit_dihedral_with_gomc.py | 192 +- .../tests/files/CT_CT_C_OH_multiplicity_1.log | 31966 ---------------- ...GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp | 2 +- .../tests/test_file_read_write.py | 8 +- .../tests/test_fit_dihedral_with_gomc.py | 614 +- .../utils/file_read_and_write.py | 172 +- 7 files changed, 567 insertions(+), 32440 deletions(-) delete mode 100644 mosdef_dihedral_fit/tests/files/CT_CT_C_OH_multiplicity_1.log diff --git a/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst b/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst index 49bbb33..6ed49d5 100644 --- a/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst +++ b/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst @@ -28,7 +28,7 @@ Select the desired variables, file, and set the temperature. .. code:: ipython3 # The MoSDeF force field (FF) XML file which will be used. - FF_XML_file = 'path_to_file/oplsaa_ethane_HC_CT_CT_HC.xml' + forcefield_file = 'path_to_file/oplsaa_ethane_HC_CT_CT_HC.xml' # The mol2 file which is used. mol2_file = 'path_to_file/ethane_aa.mol2' @@ -36,10 +36,10 @@ Select the desired variables, file, and set the temperature. # The temperature of the Molecular Mechanics (MM) simulation. temperature_in_unyt_units = 298.15 * u.Kelvin - # Choose mixing rule (VDWGeometricSigma_bool) to override the value (True or False) - # that was chosen in the force field (FF) XML file. This variable is not required and will be - # selected automatically; however, you should override it if you are unsure of the setting. - VDWGeometricSigma_bool = True + # Override the chosen mixing rule (combining_rule), 'geometric' or 'lorentz'), + # which was set in the force field (FF) XML file. This variable is not required and will be + # selected automatically; however, you can override it if you are unsure of the setting. + combining_rule = 'geometric' # Atom type naming convention ( str, optional, default=’all_unique’, (‘general’ or ‘all_unique’) ) # General is safe and recommended since we are using a single FF XML file. @@ -53,7 +53,7 @@ Select the desired variables, file, and set the temperature. # More than 1 Gaussian file can be loaded, allowing the user to run multiple dihedral angles in separate file, # minimizing the time required to run the simulations # (i.e., the user can split them up into many simulations to obtain the full dihedral rotation). - log_files_and_removed_points = { + qm_log_file_dict = { 'path_to_file/HC_CT_CT_HC_multiplicity_1.log': [0], } @@ -61,7 +61,7 @@ Select the desired variables, file, and set the temperature. fit_dihedral_atom_types = ['HC', 'CT', 'CT', 'HC'] # All the other dihedrals which can be zeroed in the fitting process, in a nested list - zeroed_dihedrals = None + zero_dihedral_atom_types = None Run the dihedral fit to fit to the MM simulations: @@ -72,17 +72,17 @@ Run the dihedral fit to fit to the MM simulations: fit_dihedral_with_gomc( fit_dihedral_atom_types, mol2_file, - FF_XML_file, + forcefield_file, temperature_in_unyt_units, gomc_binary_directory, - log_files_and_removed_points, - zeroed_dihedral_atom_types=zeroed_dihedrals, + qm_log_file_dict, + zero_dihedral_atom_types=zero_dihedral_atom_types, qm_engine="gaussian", - VDWGeometricSigma=VDWGeometricSigma_bool, + combining_rule=combining_rule, atom_type_naming_style='general', gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03 + r_squared_min=0.99, + r_squared_rtol=1e-03 ) @@ -112,7 +112,7 @@ Select the desired variables, file, and set the temperature. .. code:: ipython3 # The MoSDeF force field (FF) XML file which will be used. - FF_XML_file = 'path_to_file/oplsaa_CT_CT_C_OH_in_COOH.xml' + forcefield_file = 'path_to_file/gmso_oplsaa_CT_CT_C_OH_in_COOH.xml' # The mol2 file which is used. mol2_file = 'path_to_file/CT_CT_C_3_OH.mol2' @@ -120,10 +120,11 @@ Select the desired variables, file, and set the temperature. # The temperature of the Molecular Mechanics (MM) simulation. temperature_in_unyt_units = 298.15 * u.Kelvin - # Choose mixing rule (VDWGeometricSigma_bool) to override the value (True or False) - # that was chosen in the force field (FF) XML file. This variable is not required and will be - # selected automatically; however, you should override it if you are unsure of the setting. - VDWGeometricSigma_bool = True + + # Override the chosen mixing rule (combining_rule), 'geometric' or 'lorentz'), + # which was set in the force field (FF) XML file. This variable is not required and will be + # selected automatically; however, you can override it if you are unsure of the setting. + combining_rule = 'geometric' # Atom type naming convention ( str, optional, default=’all_unique’, (‘general’ or ‘all_unique’) ) # General is safe and recommended since we are using a single FF XML file. @@ -137,7 +138,7 @@ Select the desired variables, file, and set the temperature. # More than 1 Gaussian file can be loaded, allowing the user to run multiple dihedral angles in separate file, # minimizing the time required to run the simulations # (i.e., the user can split them up into many simulations to obtain the full dihedral rotation). - log_files_and_removed_points = { + qm_log_file_dict = { 'path_to_file/output_folder_part_1': [], 'path_to_file/output_folder_part_2': [], } @@ -146,7 +147,7 @@ Select the desired variables, file, and set the temperature. fit_dihedral_atom_types = ['CT', 'CT', 'C', 'OH'] # All the other dihedrals which can be zeroed in the fitting process, in a nested list - zeroed_dihedrals = [['CT', 'CT', 'C', 'O_3']] + zero_dihedral_atom_types = [['CT', 'CT', 'C', 'O_3']] Run the dihedral fit to fit to the MM simulations: @@ -156,16 +157,16 @@ Run the dihedral fit to fit to the MM simulations: fit_dihedral_with_gomc( fit_dihedral_atom_types, mol2_file, - FF_XML_file, + forcefield_file, temperature_in_unyt_units, gomc_binary_directory, - log_files_and_removed_points, + qm_log_file_dict, manual_dihedral_atom_numbers_list=[3, 2, 1, 4], - zeroed_dihedral_atom_types=zeroed_dihedrals, + zero_dihedral_atom_types=zero_dihedral_atom_types, qm_engine="gaussian_style_final_files", - VDWGeometricSigma=VDWGeometricSigma_bool, + combining_rule=combining_rule, atom_type_naming_style='general', gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=5e-03 + r_squared_min=0.99, + r_squared_rtol=5e-03 ) diff --git a/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py b/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py index 6a9bffd..1426aa8 100755 --- a/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py +++ b/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py @@ -25,19 +25,19 @@ def fit_dihedral_with_gomc( fit_dihedral_atom_types, - mol2_selection, - forcefield_selection, + mol2_file, + forcefield_file, temperature_unyt_units, gomc_binary_path, - qm_log_files_and_entries_to_remove_dict, + qm_log_file_dict, manual_dihedral_atom_numbers_list=None, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=None, + combining_rule=None, atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.98, - fit_validation_r_squared_rtol=2.5e-02, + r_squared_min=0.98, + r_squared_rtol=2.5e-02, ): """Fit the desired dihedral to a MM force field, based on QM data. @@ -79,12 +79,12 @@ def fit_dihedral_with_gomc( 'GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp' files in the 'GOMC_simulations' folder. These files can also be checked to confirm it is zeroing the correct dihedrals. - mol2_selection: str + mol2_file: str The mol2 file which matches the element, atom type, bonded connnections, the 'EXACT ATOM ORDER AND CONFIGURATION AS IN THE QM SIMULATION INPUT FILES'. This is required to know the MM bonding in the atoms, because QM simulations do not explictly specify the system bonds. - forcefield_selection: str + forcefield_file: str Apply a foyer or gmso forcefield to the output file by selecting a force field XML file with its path or by using the standard force field name provided the `foyer` package. This force field file must @@ -101,7 +101,7 @@ def fit_dihedral_with_gomc( This does not include the "GOMC_CPU_NVT" in this variable. Example: '/home/brad/Programs/GOMC/GOMC_2_76/bin' - qm_log_files_and_entries_to_remove_dict: dict, {str: [int>=0, ..., int>=0]} + qm_log_file_dict: dict, {str: [int>=0, ..., int>=0]} * qm_engine="gaussian" This is a dictionary comprised of a key (string) of the QM log file path and name (Gaussian 16 log file only), and a list of integers, which are the QM optimization @@ -170,7 +170,7 @@ def fit_dihedral_with_gomc( This is a list of the dihedral atom numbers in order that were used for the dihedral fit. This information needs to be correct and in order to produce correct results. The values must be the same in all the combined files. - zeroed_dihedral_atom_types: nest list with lists of four (4) strings, default=None + zero_dihedral_atom_types: nest list with lists of four (4) strings, default=None The nests list(s) of the other dihedrals, that need to have their k-values zeroed to properly fit the the 'fit_dihedral_atom_types' dihedral. @@ -181,23 +181,33 @@ def fit_dihedral_with_gomc( 'GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp' files in the 'GOMC_simulations' folder. These files can also be checked to confirm it is zeroing the correct dihedrals. - qm_engine: str (currently only 'gaussian'), default='gaussian' + qm_engine: str ('gaussian' or 'gaussian_style_final_files'), default='gaussian' The Quantum Mechanics (QM) simulation engine utilized to produce the files listed - in the 'qm_log_files_and_entries_to_remove_dict' variable(s). - VDWGeometricSigma: boolean, default = None - Override the VDWGeometricSigma in the foyer or GMSO XML file. + in the 'qm_log_file_dict' variable(s). + + 'gaussian' is used for the QM Gaussian 16 log files. + + 'gaussian_style_final_files' are the file paths to the Gaussian 16 style final + formatted files, which are the QM optimization parameters, in order of reading + from each folder. + NOTE: The energy and dihedral angle file in this directory need to be + named 'dihedral.txt' for the energy and dihedral angle values (one 1 per directory). + + combining_rule: str ('geometric' or 'lorentz'), default = None + The combining_rule in the foyer or GMSO XML file. If this is None, it will use whatever is specified in the XML file, or the default foyer or GMSO values. BEWARE, if it is not specified XML file, it has a default. If this is None, it will use whatever is specified in the XML file, or the default foyer or GMSO values. - The VDWGeometricSigma is the geometric mean, as required by OPLS force field, - to combining Lennard-Jones sigma parameters for different atom types. - If set to True, GOMC uses geometric mean to combine Lennard-Jones or VDW sigmas. - Note: The default setting is pulled from the force field XML, if not present it - defaults to geometric via MoSDeF's default setting of VDWGeometricSigma is True, - which uses the arithmetic mean when combining Lennard-Jones or " - VDW sigma parameters for different atom types. + 'geometric' is the geometric mean used to combine the + Lennard-Jones or VDW sigmas, as required by OPLS force field. + + 'lorentz' is the arithmetic mean used to combine the + Lennard-Jones or VDW sigmas, as required by TraPPE, Amber, or CHARMM force fields. + + 'None', the default setting, is pulled from the force field XML, but if it is + not present it defaults to 'geometric' via MoSDeF's default settings. atom_type_naming_style: str, optional, default='all_unique', ('general' or 'all_unique') * 'general' @@ -259,7 +269,7 @@ def fit_dihedral_with_gomc( gomc_cpu_cores: int>0, default=1 The number of CPU-cores that are used to perform the GOMC simulations, required for the Molecular Mechanics (MM) energy calulations. - fit_min_validated_r_squared: float (0 < fit_min_validated_r_squared < 1), default=0.98 + r_squared_min: float (0 < r_squared_min < 1), default=0.98 The minimum R**2 (R-squared) value to test the validity of the fit with the new dihedral fitted constants, as fitted in the QM - MM energy data vs. the dihedral function fit, mentioned below. @@ -271,17 +281,17 @@ def fit_dihedral_with_gomc( QM - MM energy data vs. the dihedral function fit: For the MM calculations, the 'fit_dihedral_atom_types' and - 'zeroed_dihedral_atom_types' are dihedral energies are set to zero, which is + 'zero_dihedral_atom_types' are dihedral energies are set to zero, which is during the fitting process with 1 or more of the same dihedrals being fit simultaneously. QM vs. the MM energy data: For the MM calculations, the 'fit_dihedral_atom_types' are set to the values which were fit for the specific cosine combinations during the fitting process with 1 or more of the - same dihedrals being fit simultaneously, and the 'zeroed_dihedral_atom_types' are + same dihedrals being fit simultaneously, and the 'zero_dihedral_atom_types' are dihedral energies are set to zero. NOTE: This value may need adjusted to get the dihedral fit to solve correctly. - fit_validation_r_squared_rtol: float (0 < fit_min_validated_r_squared < 1), default=2.5e-02 + r_squared_rtol: float (0 < r_squared_min < 1), default=2.5e-02 Where the QM data is defined as the actual data; this is the difference of the dihedral's calculated R-squared values between: * The QM-MM fitting process, where the fit MM dihedral k-values are zero (0). @@ -308,25 +318,25 @@ def fit_dihedral_with_gomc( GOMC_simulations/GOMC_pdb_psf_ff_files_OPLS_fit_XXX_dihedral.inp The modified force field file with the fit is set to the fitted k-values ('fit_dihedral_atom_types') with all the other selected dihedrals - ('zeroed_dihedral_atom_types') being zeroed out, where the XXX + ('zero_dihedral_atom_types') being zeroed out, where the XXX in the file name being the different possibilities of cos power combinations of the dihedral fit. These may be 1 or more of these files/cos power combinations. GOMC_simulations/GOMC_zeroed_dihedral_coords_XXX.conf The GOMC control files for all the phi dihedral angles selected from the QM simulations where the 'fit_dihedral_atom_types' and the - 'zeroed_dihedral_atom_types' k-values are all set to zero. The XXX is the + 'zero_dihedral_atom_types' k-values are all set to zero. The XXX is the integer number of the dihedrals starting at 1, adding 1 for every additional phi dihedral angles selected from the QM simulations. These are simulations are to get the total energy difference between QM and MM simulation with all the 'fit_dihedral_atom_types' and the - 'zeroed_dihedral_atom_types' k-values are all set to zero. + 'zero_dihedral_atom_types' k-values are all set to zero. GOMC_simulations/GOMC_OPLS_fit_YYY_dihedral_coords_XXX.conf The GOMC control files for all the phi dihedral angles selected from the QM simulations where the 'fit_dihedral_atom_types' are set to the solved k-values for the cos power equation combination, which is listed - as the variable YYY, and the 'zeroed_dihedral_atom_types' k-values are all set + as the variable YYY, and the 'zero_dihedral_atom_types' k-values are all set to zero. The XXX is the integer number of the dihedrals starting at 1, adding 1 for every additional phi dihedral angles selected from the QM simulations. @@ -377,7 +387,7 @@ def fit_dihedral_with_gomc( all_normalized_energies_in_kcal_per_mol.txt For each dihedral angle (degrees), the QM, MM, and difference in dihedral energies (kcal/mol) when the 'fit_dihedral_atom_types' and the - 'zeroed_dihedral_atom_types' k-values are all set to zero. This also + 'zero_dihedral_atom_types' k-values are all set to zero. This also contains the sum of all the C1, C2, C3, and C4 values for every 'fit_dihedral_atom_types' in the system, where there may be multiple of the same dihedral in the same molecule. @@ -461,7 +471,7 @@ def fit_dihedral_with_gomc( For each valid cosine power combinations, the total OPLS dihedral energies between QM and MM simulations are plotted, where the MM simulation's fitted k-values ('fit_dihedral_atom_types') and all the other selected dihedrals - ('zeroed_dihedral_atom_types') are zeroed out. + ('zero_dihedral_atom_types') are zeroed out. This is the total energy difference in QM vs MM energy for all the 'fit_dihedral_atom_types' summed together, as there can be 1 or multiple of this dihedral type in a molecule, which were @@ -479,38 +489,38 @@ def fit_dihedral_with_gomc( or more of the nearly perfect R-squared fitted values, or fitting procedure itself. """ - # check if 'mol2_selection' file is correct format - if not isinstance(mol2_selection, str): + # check if 'mol2_file' file is correct format + if not isinstance(mol2_file, str): raise TypeError( - "ERROR: Please enter mol2 file ('mol2_selection') as a string." + "ERROR: Please enter mol2 file ('mol2_file') as a string." ) - extension_ff_name = os.path.splitext(mol2_selection)[-1] + extension_ff_name = os.path.splitext(mol2_file)[-1] if extension_ff_name != ".mol2": raise ValueError( - "ERROR: Please enter enter mol2 file ('mol2_selection') name with the .mol2 extension." + "ERROR: Please enter enter mol2 file ('mol2_file') name with the .mol2 extension." ) - if not os.path.exists(mol2_selection): + if not os.path.exists(mol2_file): raise ValueError( - f"ERROR: The {mol2_selection} file ('mol2_selection') does not exists." + f"ERROR: The {mol2_file} file ('mol2_file') does not exists." ) - # check if 'forcefield_selection' file is correct format - if not isinstance(forcefield_selection, str): + # check if 'forcefield_file' file is correct format + if not isinstance(forcefield_file, str): raise TypeError( - "ERROR: Please enter xml file ('forcefield_selection') as a string." + "ERROR: Please enter xml file ('forcefield_file') as a string." ) - extension_ff_name = os.path.splitext(forcefield_selection)[-1] + extension_ff_name = os.path.splitext(forcefield_file)[-1] if extension_ff_name != ".xml": raise ValueError( - "ERROR: Please enter enter xml file ('forcefield_selection') name with the .xml extension." + "ERROR: Please enter enter xml file ('forcefield_file') name with the .xml extension." ) - if not os.path.exists(forcefield_selection): + if not os.path.exists(forcefield_file): raise ValueError( - f"ERROR: The {forcefield_selection} file ('forcefield_selection') does not exists." + f"ERROR: The {forcefield_file} file ('forcefield_file') does not exists." ) if ( @@ -536,18 +546,18 @@ def fit_dihedral_with_gomc( else: raise TypeError(print_error_value) - # test the qm_log_files_and_entries_to_remove_dict input + # test the qm_log_file_dict input print_error_value = ( - "ERROR: The 'qm_log_files_and_entries_to_remove_dict' is not a dict " + "ERROR: The 'qm_log_file_dict' is not a dict " "with a string keys and list of int>=0 as the values. Example: " "{'path/HC_CT_CT_HC_part_1.log'): [], 'path/HC_CT_CT_HC_part_2.log'): [0, 5]}" ) - if isinstance(qm_log_files_and_entries_to_remove_dict, dict): - for key_j, value_j in qm_log_files_and_entries_to_remove_dict.items(): + if isinstance(qm_log_file_dict, dict): + for key_j, value_j in qm_log_file_dict.items(): if isinstance(key_j, str): if not os.path.exists(key_j): raise ValueError( - f"ERROR: The {key_j} file ('qm_log_files_and_entries_to_remove_dict') does not exists." + f"ERROR: The {key_j} file ('qm_log_file_dict') does not exists." ) else: @@ -577,15 +587,15 @@ def fit_dihedral_with_gomc( f"ERROR: The 'gomc_binary_path' file does not exist or contain the GOMC 'GOMC_CPU_NVT' file." ) - # test the 'zeroed_dihedral_atom_types' input + # test the 'zero_dihedral_atom_types' input print_error_value = ( - "ERROR: The 'zeroed_dihedral_atom_types' is not None or a list containing " + "ERROR: The 'zero_dihedral_atom_types' is not None or a list containing " "lists with 4 strings each. Example: " "[['CT', 'CT, 'CT, 'HC'], ['NT', 'CT, 'CT, 'HC']]." ) - if isinstance(zeroed_dihedral_atom_types, (list, type(None))): - if isinstance(zeroed_dihedral_atom_types, list): - for list_j in zeroed_dihedral_atom_types: + if isinstance(zero_dihedral_atom_types, (list, type(None))): + if isinstance(zero_dihedral_atom_types, list): + for list_j in zero_dihedral_atom_types: if isinstance(list_j, list) and len(list_j) == 4: for str_j in list_j: if not isinstance(str_j, str): @@ -597,6 +607,20 @@ def fit_dihedral_with_gomc( else: raise TypeError(print_error_value) + # Check if 'combining_rule' is correct + # Set the VDWGeometricSigma variable from the combining_rule + if combining_rule == None: + VDWGeometricSigma = None + elif combining_rule == 'geometric': + VDWGeometricSigma = True + elif combining_rule == 'lorentz': + VDWGeometricSigma = False + else: + raise ValueError( + "ERROR: Please enter the 'combining_rule' file as a string of 'geometric' or 'lorentz' or None." + ) + + # test the 'atom_type_naming_style' input if isinstance(atom_type_naming_style, str): if not atom_type_naming_style in ["general", "all_unique"]: @@ -611,36 +635,36 @@ def fit_dihedral_with_gomc( f"ERROR: The 'atom_type_naming_style' is a {type(atom_type_naming_style)}, but it needs to be a str." ) - # test the 'fit_min_validated_r_squared' input - if isinstance(fit_min_validated_r_squared, float): + # test the 'r_squared_min' input + if isinstance(r_squared_min, float): if not ( - fit_min_validated_r_squared > 0 and fit_min_validated_r_squared < 1 + r_squared_min > 0 and r_squared_min < 1 ): raise ValueError( - f"ERROR: The 'fit_min_validated_r_squared'= {fit_min_validated_r_squared}, " + f"ERROR: The 'r_squared_min'= {r_squared_min}, " f"but it must be a 0 0 - and fit_validation_r_squared_rtol < 1 + r_squared_rtol > 0 + and r_squared_rtol < 1 ): raise ValueError( - f"ERROR: The 'fit_validation_r_squared_rtol' = {fit_validation_r_squared_rtol}, " + f"ERROR: The 'r_squared_rtol' = {r_squared_rtol}, " f"but it must be a 0= fit_min_validated_r_squared and not np.isclose( + ] >= r_squared_min and not np.isclose( opls_r_squared_fitted_data_via_gomc_list[opls_q], opls_fit_data_r_squared_list[opls_q], - rtol=fit_validation_r_squared_rtol, + rtol=r_squared_rtol, ): raise ValueError( f"ERROR: The calculated R-squared energy values from the fit type " f"{opls_fit_data_non_zero_k_constants_list[opls_q]} " - f"does not match the validated case for 'fit_min_validated_r_squared' >= " - f"{mdf_math.round_to_sig_figs(fit_min_validated_r_squared,sig_figs=3)}, " - f"within the relative tolerance or 'fit_validation_r_squared_rtol' = " - f"{mdf_math.round_to_sig_figs(fit_validation_r_squared_rtol,sig_figs=3)}. \n" + f"does not match the validated case for 'r_squared_min' >= " + f"{mdf_math.round_to_sig_figs(r_squared_min,sig_figs=3)}, " + f"within the relative tolerance or 'r_squared_rtol' = " + f"{mdf_math.round_to_sig_figs(r_squared_rtol,sig_figs=3)}. \n" f"- Fit via the individual or multi-dihedral fit, when " f"Gaussian minus GOMC with the selected dihedral set to zero \n" f"--> R-squared = " @@ -2782,7 +2806,7 @@ def fit_dihedral_with_gomc( f"Gaussian minus GOMC with the selected individual dihedral added in GOMC \n" f"-- >R-squared = " f"{mdf_math.round_to_sig_figs(opls_r_squared_fitted_data_via_gomc_list[opls_q],sig_figs=3)} \n" - f"The 'fit_min_validated_r_squared' and 'fit_validation_r_squared_rtol' " + f"The 'r_squared_min' and 'r_squared_rtol' " f"variables may need to be adjusted, \n" f"there is likely something wrong with the fitting procedure, the " f"software parameters need tuned, or there is a bug in the software. \n\n " diff --git a/mosdef_dihedral_fit/tests/files/CT_CT_C_OH_multiplicity_1.log b/mosdef_dihedral_fit/tests/files/CT_CT_C_OH_multiplicity_1.log deleted file mode 100644 index b221b50..0000000 --- a/mosdef_dihedral_fit/tests/files/CT_CT_C_OH_multiplicity_1.log +++ /dev/null @@ -1,31966 +0,0 @@ - Entering Gaussian System, Link 0=g16 - Initial command: - /wsu/apps/groups/hbsq/gaussian/b01/SSE4/em64t/g16/l1.exe "/wsu/home/hf/hf68/hf6839/Simulations/heavy_metals_reuse/dihedrals/gaussian/protonated_fragment__CT_CT_C_OH/version_1/Gau-194578.inp" -scrdir="/wsu/home/hf/hf68/hf6839/Simulations/heavy_metals_reuse/dihedrals/gaussian/protonated_fragment__CT_CT_C_OH/version_1/" - Entering Link 1 = /wsu/apps/groups/hbsq/gaussian/b01/SSE4/em64t/g16/l1.exe PID= 194579. - - Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 16 program. It is based on - the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 16, Revision B.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, - G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, - J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, - J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, - F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, - T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, - G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, - J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, - T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, - F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, - V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, - J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, - J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, - J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. - - ****************************************** - Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 - 26-Dec-2022 - ****************************************** - %chk=CT_CT_C_OH_version_1.chk - %nproc=4 - Will use up to 4 processors via shared memory. - %mem=32GB - ---------------------------------------------------------------------- - # opt=modredundant UHF/6-31G* SCF=(MaxCycle=1000) Geom=PrintInputOrien - t - ---------------------------------------------------------------------- - 1/18=120,19=15,38=1/1,3; - 2/9=2110,12=2,17=6,18=5,40=1/2; - 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,116=2/1,2,3; - 4//1; - 5/5=2,7=1000,38=5/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7//1,2,3,16; - 1/18=20,19=15/3(2); - 2/9=2110/2; - 99//99; - 2/9=2110/2; - 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,116=2/1,2,3; - 4/5=5,16=3,69=1/1; - 5/5=2,7=1000,38=5/2; - 7//1,2,3,16; - 1/18=20,19=15/3(-5); - 2/9=2110/2; - 6/7=2,8=2,9=2,10=2,19=2,28=1/1; - 99/9=1/99; - --------------------------- - Dihedral Scan at UHF/6-31G* - --------------------------- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - C 0. 0. 0. - C -1.5 0. 0. - C -2.2 1.2124 0. - O 0.7 -1.2124 0. - O 0.771 1.1685 0. - H -1.8198 -0.4847 -0.8141 - H -1.8198 -0.4847 0.8141 - H -1.544 1.9671 0. - H -2.7722 1.258 -0.8188 - H -2.7722 1.258 0.8188 - H 1.7395 0.9195 0. - - The following ModRedundant input section has been read: - D 5 1 2 3 S 36 10.000 - - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - ---------------------------- - ! Initial Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5 estimate D2E/DX2 ! - ! R2 R(1,4) 1.4 estimate D2E/DX2 ! - ! R3 R(1,5) 1.3999 estimate D2E/DX2 ! - ! R4 R(2,3) 1.4 estimate D2E/DX2 ! - ! R5 R(2,6) 1.0 estimate D2E/DX2 ! - ! R6 R(2,7) 1.0 estimate D2E/DX2 ! - ! R7 R(3,8) 1.0 estimate D2E/DX2 ! - ! R8 R(3,9) 1.0 estimate D2E/DX2 ! - ! R9 R(3,10) 1.0 estimate D2E/DX2 ! - ! R10 R(5,11) 1.0 estimate D2E/DX2 ! - ! A1 A(2,1,4) 120.0007 estimate D2E/DX2 ! - ! A2 A(2,1,5) 123.4176 estimate D2E/DX2 ! - ! A3 A(4,1,5) 116.5816 estimate D2E/DX2 ! - ! A4 A(1,2,3) 120.0007 estimate D2E/DX2 ! - ! A5 A(1,2,6) 108.6512 estimate D2E/DX2 ! - ! A6 A(1,2,7) 108.6512 estimate D2E/DX2 ! - ! A7 A(3,2,6) 105.0618 estimate D2E/DX2 ! - ! A8 A(3,2,7) 105.0618 estimate D2E/DX2 ! - ! A9 A(6,2,7) 108.9998 estimate D2E/DX2 ! - ! A10 A(2,3,8) 109.0015 estimate D2E/DX2 ! - ! A11 A(2,3,9) 109.0025 estimate D2E/DX2 ! - ! A12 A(2,3,10) 109.0025 estimate D2E/DX2 ! - ! A13 A(8,3,9) 109.9364 estimate D2E/DX2 ! - ! A14 A(8,3,10) 109.9364 estimate D2E/DX2 ! - ! A15 A(9,3,10) 109.9358 estimate D2E/DX2 ! - ! A16 A(1,5,11) 108.9992 estimate D2E/DX2 ! - ! D1 D(4,1,2,3) 180.0 estimate D2E/DX2 ! - ! D2 D(4,1,2,6) -59.2312 estimate D2E/DX2 ! - ! D3 D(4,1,2,7) 59.2312 estimate D2E/DX2 ! - ! D4 D(5,1,2,3) 0.0 Scan ! - ! D5 D(5,1,2,6) 120.7688 estimate D2E/DX2 ! - ! D6 D(5,1,2,7) -120.7688 estimate D2E/DX2 ! - ! D7 D(2,1,5,11) 180.0 estimate D2E/DX2 ! - ! D8 D(4,1,5,11) 0.0 estimate D2E/DX2 ! - ! D9 D(1,2,3,8) 0.0 estimate D2E/DX2 ! - ! D10 D(1,2,3,9) 120.0001 estimate D2E/DX2 ! - ! D11 D(1,2,3,10) -120.0001 estimate D2E/DX2 ! - ! D12 D(6,2,3,8) -122.5335 estimate D2E/DX2 ! - ! D13 D(6,2,3,9) -2.5334 estimate D2E/DX2 ! - ! D14 D(6,2,3,10) 117.4664 estimate D2E/DX2 ! - ! D15 D(7,2,3,8) 122.5335 estimate D2E/DX2 ! - ! D16 D(7,2,3,9) -117.4664 estimate D2E/DX2 ! - ! D17 D(7,2,3,10) 2.5334 estimate D2E/DX2 ! - -------------------------------------------------------------------------------- - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 - Number of optimizations in scan= 37 - Number of steps in this run= 53 maximum allowed number of steps= 100. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.000000 0.000000 0.000000 - 2 6 0 -1.500000 0.000000 0.000000 - 3 6 0 -2.200000 1.212400 0.000000 - 4 8 0 0.700000 -1.212400 0.000000 - 5 8 0 0.771000 1.168500 0.000000 - 6 1 0 -1.819800 -0.484700 -0.814100 - 7 1 0 -1.819800 -0.484700 0.814100 - 8 1 0 -1.544000 1.967100 0.000000 - 9 1 0 -2.772200 1.258000 -0.818800 - 10 1 0 -2.772200 1.258000 0.818800 - 11 1 0 1.739500 0.919500 0.000000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.500000 0.000000 - 3 C 2.511954 1.399969 0.000000 - 4 O 1.399969 2.511954 3.780166 0.000000 - 5 O 1.399940 2.553984 2.971324 2.381958 0.000000 - 6 H 2.051674 0.999982 1.920276 2.746215 3.179320 - 7 H 2.051674 0.999982 1.920276 2.746215 3.179320 - 8 H 2.500684 1.967592 0.999954 3.891626 2.448875 - 9 H 3.152474 1.967610 0.999963 4.339295 3.637679 - 10 H 3.152474 1.967610 0.999963 4.339295 3.637679 - 11 H 1.967572 3.367468 3.950373 2.371826 0.999997 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.628200 0.000000 - 8 H 2.598105 2.598105 0.000000 - 9 H 1.985974 2.571076 1.637599 0.000000 - 10 H 2.571076 1.985974 1.637599 1.637600 0.000000 - 11 H 3.911924 3.911924 3.446569 4.597875 4.597875 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group CS[SG(C3H2O2),X(H4)] - Deg. of freedom 17 - Full point group CS NOp 2 - Largest Abelian subgroup CS NOp 2 - Largest concise Abelian subgroup CS NOp 2 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.278505 -0.488633 0.000000 - 2 6 0 1.020524 0.261383 0.000000 - 3 6 0 1.020524 1.661353 0.000000 - 4 8 0 -0.278505 -1.888602 0.000000 - 5 8 0 -1.530468 0.137802 0.000000 - 6 1 0 1.539832 0.001528 0.814100 - 7 1 0 1.539832 0.001528 -0.814100 - 8 1 0 0.075057 1.986930 0.000000 - 9 1 0 1.493259 1.986949 0.818800 - 10 1 0 1.493259 1.986949 -0.818800 - 11 1 0 -2.244705 -0.562098 0.000000 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.1318304 3.7477185 2.7344707 - Standard basis: 6-31G(d) (6D, 7F) - There are 63 symmetry adapted cartesian basis functions of A' symmetry. - There are 24 symmetry adapted cartesian basis functions of A" symmetry. - There are 63 symmetry adapted basis functions of A' symmetry. - There are 24 symmetry adapted basis functions of A" symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 175.6464943547 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.24D-03 NBF= 63 24 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Initial guess orbital symmetries: - Alpha Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') - (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') - Virtual (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') - (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") - (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') - (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') - (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') - (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') - (A') (A') (A') (A') (A') (A') (A') - Beta Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') - (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') - Virtual (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') - (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") - (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') - (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') - (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') - (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') - (A') (A') (A') (A') (A') (A') (A') - The electronic state of the initial guess is 1-A'. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.722996610 A.U. after 14 cycles - NFock= 14 Conv=0.71D-08 -V/T= 2.0009 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - - ********************************************************************** - - Population analysis using the SCF Density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') - (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") - Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') - (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') - (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") - (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') - (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') - (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') - (A') (A') (A') (A') (A') (A') (A') - Beta Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') - (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") - Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') - (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') - (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") - (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') - (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') - (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') - (A') (A') (A') (A') (A') (A') (A') - The electronic state is 1-A'. - Alpha occ. eigenvalues -- -20.63959 -20.54108 -11.42075 -11.23312 -11.19135 - Alpha occ. eigenvalues -- -1.42426 -1.25961 -1.13152 -0.93408 -0.82939 - Alpha occ. eigenvalues -- -0.70276 -0.68395 -0.67664 -0.61162 -0.59557 - Alpha occ. eigenvalues -- -0.53619 -0.53283 -0.52632 -0.42989 -0.42311 - Alpha virt. eigenvalues -- 0.13054 0.20349 0.23760 0.27836 0.31099 - Alpha virt. eigenvalues -- 0.33105 0.39630 0.40453 0.42659 0.45831 - Alpha virt. eigenvalues -- 0.51686 0.69304 0.70693 0.74108 0.80161 - Alpha virt. eigenvalues -- 0.81182 0.82446 0.86773 0.93005 1.00507 - Alpha virt. eigenvalues -- 1.03392 1.06375 1.14251 1.16149 1.17197 - Alpha virt. eigenvalues -- 1.20764 1.22166 1.26345 1.30419 1.34590 - Alpha virt. eigenvalues -- 1.34987 1.37212 1.39423 1.51590 1.57417 - Alpha virt. eigenvalues -- 1.66330 1.68565 1.76439 1.82518 1.97336 - Alpha virt. eigenvalues -- 1.97801 2.06693 2.09970 2.11625 2.16846 - Alpha virt. eigenvalues -- 2.17136 2.26702 2.32780 2.44482 2.47230 - Alpha virt. eigenvalues -- 2.55475 2.56011 2.70231 2.72080 2.75699 - Alpha virt. eigenvalues -- 2.77943 2.84856 2.93458 3.04691 3.12026 - Alpha virt. eigenvalues -- 3.26625 3.31566 4.15883 4.29920 4.55994 - Alpha virt. eigenvalues -- 4.74757 4.94619 - Beta occ. eigenvalues -- -20.63959 -20.54108 -11.42075 -11.23312 -11.19135 - Beta occ. eigenvalues -- -1.42426 -1.25961 -1.13152 -0.93408 -0.82939 - Beta occ. eigenvalues -- -0.70276 -0.68395 -0.67664 -0.61162 -0.59557 - Beta occ. eigenvalues -- -0.53619 -0.53283 -0.52632 -0.42989 -0.42311 - Beta virt. eigenvalues -- 0.13054 0.20349 0.23760 0.27836 0.31099 - Beta virt. eigenvalues -- 0.33105 0.39630 0.40453 0.42659 0.45831 - Beta virt. eigenvalues -- 0.51686 0.69304 0.70693 0.74108 0.80161 - Beta virt. eigenvalues -- 0.81182 0.82446 0.86773 0.93005 1.00507 - Beta virt. eigenvalues -- 1.03392 1.06375 1.14251 1.16149 1.17197 - Beta virt. eigenvalues -- 1.20764 1.22166 1.26345 1.30419 1.34590 - Beta virt. eigenvalues -- 1.34987 1.37212 1.39423 1.51590 1.57417 - Beta virt. eigenvalues -- 1.66330 1.68565 1.76439 1.82518 1.97336 - Beta virt. eigenvalues -- 1.97801 2.06693 2.09970 2.11625 2.16846 - Beta virt. eigenvalues -- 2.17136 2.26702 2.32780 2.44482 2.47230 - Beta virt. eigenvalues -- 2.55475 2.56011 2.70231 2.72080 2.75699 - Beta virt. eigenvalues -- 2.77943 2.84856 2.93458 3.04691 3.12026 - Beta virt. eigenvalues -- 3.26625 3.31566 4.15883 4.29920 4.55994 - Beta virt. eigenvalues -- 4.74757 4.94619 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.265250 0.354690 -0.033920 0.462890 0.271617 -0.026298 - 2 C 0.354690 5.225939 0.239277 -0.055095 -0.057320 0.410996 - 3 C -0.033920 0.239277 5.172786 0.003024 0.000784 -0.053891 - 4 O 0.462890 -0.055095 0.003024 8.306129 -0.063540 -0.000448 - 5 O 0.271617 -0.057320 0.000784 -0.063540 8.321508 0.001202 - 6 H -0.026298 0.410996 -0.053891 -0.000448 0.001202 0.447524 - 7 H -0.026298 0.410996 -0.053891 -0.000448 0.001202 -0.012457 - 8 H -0.009175 -0.052563 0.410372 0.000136 0.003835 0.004462 - 9 H 0.002309 -0.044007 0.412272 -0.000052 -0.000009 -0.012279 - 10 H 0.002309 -0.044007 0.412272 -0.000052 -0.000009 0.004104 - 11 H -0.012476 0.004663 -0.000322 0.007772 0.243120 -0.000096 - 7 8 9 10 11 - 1 C -0.026298 -0.009175 0.002309 0.002309 -0.012476 - 2 C 0.410996 -0.052563 -0.044007 -0.044007 0.004663 - 3 C -0.053891 0.410372 0.412272 0.412272 -0.000322 - 4 O -0.000448 0.000136 -0.000052 -0.000052 0.007772 - 5 O 0.001202 0.003835 -0.000009 -0.000009 0.243120 - 6 H -0.012457 0.004462 -0.012279 0.004104 -0.000096 - 7 H 0.447524 0.004462 0.004104 -0.012279 -0.000096 - 8 H 0.004462 0.473399 -0.021496 -0.021496 -0.000123 - 9 H 0.004104 -0.021496 0.506055 -0.027458 0.000006 - 10 H -0.012279 -0.021496 -0.027458 0.506055 0.000006 - 11 H -0.000096 -0.000123 0.000006 0.000006 0.265275 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 7 8 9 10 11 - 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 - 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 - 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 - 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 - 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 - 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 - 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 - 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 - 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 - 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 - Mulliken charges and spin densities: - 1 2 - 1 C 0.749105 0.000000 - 2 C -0.393568 0.000000 - 3 C -0.508762 0.000000 - 4 O -0.660316 0.000000 - 5 O -0.722389 0.000000 - 6 H 0.237181 0.000000 - 7 H 0.237181 0.000000 - 8 H 0.208187 0.000000 - 9 H 0.180555 0.000000 - 10 H 0.180555 0.000000 - 11 H 0.492272 0.000000 - Sum of Mulliken charges = -0.00000 0.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.749105 0.000000 - 2 C 0.080793 0.000000 - 3 C 0.060535 0.000000 - 4 O -0.660316 0.000000 - 5 O -0.230117 0.000000 - Electronic spatial extent (au): = 455.8355 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.4058 Y= 2.9473 Z= 0.0000 Tot= 2.9751 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -23.7579 YY= -39.2611 ZZ= -29.0244 - XY= 2.8257 XZ= -0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 6.9232 YY= -8.5800 ZZ= 1.6568 - XY= 2.8257 XZ= -0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -18.0696 YYY= 13.0447 ZZZ= 0.0000 XYY= -0.9622 - XXY= -6.9918 XXZ= 0.0000 XZZ= 0.1953 YZZ= -0.6396 - YYZ= 0.0000 XYZ= -0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -173.3173 YYYY= -333.1589 ZZZZ= -34.9640 XXXY= -33.7950 - XXXZ= 0.0000 YYYX= -57.3598 YYYZ= -0.0000 ZZZX= 0.0000 - ZZZY= -0.0000 XXYY= -84.5633 XXZZ= -40.2549 YYZZ= -55.1991 - XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -15.7465 - N-N= 1.756464943547D+02 E-N=-9.785639794393D+02 KE= 2.664722531693D+02 - Symmetry A' KE= 2.541008314349D+02 - Symmetry A" KE= 1.237142173446D+01 - Symmetry A' SP= 0.000000000000D+00 - Symmetry A" SP= 0.000000000000D+00 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) 0.00000 0.00000 0.00000 0.00000 - 2 C(13) 0.00000 0.00000 0.00000 0.00000 - 3 C(13) 0.00000 0.00000 0.00000 0.00000 - 4 O(17) 0.00000 -0.00000 -0.00000 -0.00000 - 5 O(17) 0.00000 -0.00000 -0.00000 -0.00000 - 6 H(1) 0.00000 0.00000 0.00000 0.00000 - 7 H(1) 0.00000 0.00000 0.00000 0.00000 - 8 H(1) 0.00000 0.00000 0.00000 0.00000 - 9 H(1) 0.00000 0.00000 0.00000 0.00000 - 10 H(1) 0.00000 0.00000 0.00000 0.00000 - 11 H(1) 0.00000 0.00000 0.00000 0.00000 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.000000 0.000000 0.000000 - 2 Atom 0.000000 0.000000 0.000000 - 3 Atom 0.000000 0.000000 0.000000 - 4 Atom 0.000000 0.000000 0.000000 - 5 Atom 0.000000 0.000000 0.000000 - 6 Atom 0.000000 0.000000 0.000000 - 7 Atom 0.000000 0.000000 0.000000 - 8 Atom 0.000000 0.000000 0.000000 - 9 Atom 0.000000 0.000000 0.000000 - 10 Atom 0.000000 0.000000 0.000000 - 11 Atom 0.000000 0.000000 0.000000 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.000000 0.000000 0.000000 - 2 Atom 0.000000 0.000000 0.000000 - 3 Atom 0.000000 0.000000 0.000000 - 4 Atom 0.000000 0.000000 0.000000 - 5 Atom 0.000000 0.000000 0.000000 - 6 Atom 0.000000 0.000000 0.000000 - 7 Atom 0.000000 0.000000 0.000000 - 8 Atom 0.000000 0.000000 0.000000 - 9 Atom 0.000000 0.000000 0.000000 - 10 Atom 0.000000 0.000000 0.000000 - 11 Atom 0.000000 0.000000 0.000000 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 - 1 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 - - Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 - 2 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 - - Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 - 3 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 - - Baa 0.0000 -0.000 -0.000 -0.000 1.0000 0.0000 0.0000 - 4 O(17) Bbb 0.0000 -0.000 -0.000 -0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000 - - Baa 0.0000 -0.000 -0.000 -0.000 1.0000 0.0000 0.0000 - 5 O(17) Bbb 0.0000 -0.000 -0.000 -0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000 - - Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 - 6 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 - - Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 - 7 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 - - Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 - 8 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 - - Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 - 9 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 - - Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 - 10 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 - - Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 - 11 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 - - - --------------------------------------------------------------------------------- - - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.162787521 -0.137913605 -0.000000000 - 2 6 0.077081176 -0.004405121 0.000000000 - 3 6 0.001764486 0.033953152 -0.000000000 - 4 8 -0.105838230 0.182997561 0.000000000 - 5 8 -0.020240825 -0.062528468 0.000000000 - 6 1 -0.006822094 -0.055582461 -0.057097345 - 7 1 -0.006822094 -0.055582461 0.057097345 - 8 1 0.038567423 0.068530502 0.000000000 - 9 1 -0.046731696 0.014730117 -0.058775433 - 10 1 -0.046731696 0.014730117 0.058775433 - 11 1 -0.047013971 0.001070666 0.000000000 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.182997561 RMS 0.063852180 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.211399654 RMS 0.050081500 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 1 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00890 0.01693 0.02089 0.03405 0.06186 - Eigenvalues --- 0.07004 0.07004 0.10599 0.12830 0.16000 - Eigenvalues --- 0.16000 0.16000 0.16000 0.22202 0.25000 - Eigenvalues --- 0.25000 0.32377 0.45626 0.45626 0.45630 - Eigenvalues --- 0.47689 0.47691 0.47691 0.47695 0.47695 - Eigenvalues --- 0.476961000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.75709474D-01 EMin= 8.89813319D-03 - Linear search not attempted -- first point. - Maximum step size ( 0.300) exceeded in Quadratic search. - -- Step size scaled by 0.558 - Iteration 1 RMS(Cart)= 0.06227817 RMS(Int)= 0.00079459 - Iteration 2 RMS(Cart)= 0.00087524 RMS(Int)= 0.00032455 - Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00032455 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032455 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ClnCor: largest displacement from symmetrization is 4.89D-09 for atom 11. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.83459 -0.01031 0.00000 -0.01152 -0.01152 2.82307 - R2 2.64556 -0.21140 0.00000 -0.18674 -0.18674 2.45881 - R3 2.64550 -0.08834 0.00000 -0.07803 -0.07803 2.56748 - R4 2.64556 0.14083 0.00000 0.12441 0.12441 2.76997 - R5 1.88969 0.07561 0.00000 0.06467 0.06467 1.95437 - R6 1.88969 0.07561 0.00000 0.06467 0.06467 1.95437 - R7 1.88964 0.07702 0.00000 0.06588 0.06588 1.95552 - R8 1.88966 0.07554 0.00000 0.06461 0.06461 1.95427 - R9 1.88966 0.07554 0.00000 0.06461 0.06461 1.95427 - R10 1.88972 -0.04580 0.00000 -0.03918 -0.03918 1.85054 - A1 2.09441 0.01266 0.00000 0.01660 0.01660 2.11101 - A2 2.15404 -0.02573 0.00000 -0.03374 -0.03374 2.12030 - A3 2.03473 0.01307 0.00000 0.01714 0.01714 2.05188 - A4 2.09441 -0.01503 0.00000 -0.01964 -0.01935 2.07506 - A5 1.89632 -0.01071 0.00000 -0.02384 -0.02369 1.87263 - A6 1.89632 -0.01071 0.00000 -0.02384 -0.02369 1.87263 - A7 1.83367 0.02253 0.00000 0.04172 0.04133 1.87500 - A8 1.83367 0.02253 0.00000 0.04172 0.04133 1.87500 - A9 1.90240 -0.00729 0.00000 -0.01395 -0.01553 1.88687 - A10 1.90243 0.01674 0.00000 0.02793 0.02765 1.93008 - A11 1.90245 0.01097 0.00000 0.01820 0.01798 1.92043 - A12 1.90245 0.01097 0.00000 0.01820 0.01798 1.92043 - A13 1.91875 -0.01344 0.00000 -0.02227 -0.02254 1.89621 - A14 1.91875 -0.01344 0.00000 -0.02227 -0.02254 1.89621 - A15 1.91874 -0.01112 0.00000 -0.01866 -0.01882 1.89992 - A16 1.90240 -0.02016 0.00000 -0.03353 -0.03353 1.86887 - D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D2 -1.03378 0.01043 0.00000 0.02187 0.02175 -1.01203 - D3 1.03378 -0.01043 0.00000 -0.02187 -0.02175 1.01203 - D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D5 2.10781 0.01043 0.00000 0.02187 0.02175 2.12956 - D6 -2.10781 -0.01043 0.00000 -0.02187 -0.02175 -2.12956 - D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 - D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 - D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 - D10 2.09440 0.00021 0.00000 0.00048 0.00051 2.09490 - D11 -2.09440 -0.00021 0.00000 -0.00048 -0.00051 -2.09490 - D12 -2.13861 0.00543 0.00000 0.00980 0.01024 -2.12837 - D13 -0.04422 0.00564 0.00000 0.01028 0.01075 -0.03347 - D14 2.05018 0.00522 0.00000 0.00933 0.00973 2.05991 - D15 2.13861 -0.00543 0.00000 -0.00980 -0.01024 2.12837 - D16 -2.05018 -0.00522 0.00000 -0.00933 -0.00973 -2.05991 - D17 0.04422 -0.00564 0.00000 -0.01028 -0.01075 0.03347 - Item Value Threshold Converged? - Maximum Force 0.211400 0.000450 NO - RMS Force 0.050674 0.000300 NO - Maximum Displacement 0.147458 0.001800 NO - RMS Displacement 0.062467 0.001200 NO - Predicted change in Energy=-7.883360D-02 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.019006 -0.028068 0.000000 - 2 6 0 -1.474870 -0.037346 0.000000 - 3 6 0 -2.191048 1.241586 0.000000 - 4 8 0 0.695124 -1.139756 0.000000 - 5 8 0 0.721373 1.134949 0.000000 - 6 1 0 -1.779056 -0.562731 -0.837273 - 7 1 0 -1.779056 -0.562731 0.837273 - 8 1 0 -1.523579 2.032365 0.000000 - 9 1 0 -2.788367 1.313112 -0.841173 - 10 1 0 -2.788367 1.313112 0.841173 - 11 1 0 1.671340 0.897209 0.000000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.493905 0.000000 - 3 C 2.548796 1.465803 0.000000 - 4 O 1.301148 2.433965 3.741762 0.000000 - 5 O 1.358649 2.489530 2.914373 2.274857 0.000000 - 6 H 2.054243 1.034207 2.031335 2.674986 3.136126 - 7 H 2.054243 1.034207 2.031335 2.674986 3.136126 - 8 H 2.573898 2.070284 1.034817 3.871046 2.417677 - 9 H 3.222992 2.063148 1.034155 4.342677 3.613528 - 10 H 3.222992 2.063148 1.034155 4.342677 3.613528 - 11 H 1.893765 3.282077 3.877711 2.258810 0.979264 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.674545 0.000000 - 8 H 2.738762 2.738762 0.000000 - 9 H 2.130143 2.711950 1.680650 0.000000 - 10 H 2.711950 2.130143 1.680650 1.682345 0.000000 - 11 H 3.838969 3.838969 3.390588 4.557360 4.557360 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group CS[SG(C3H2O2),X(H4)] - Deg. of freedom 17 - Full point group CS NOp 2 - Largest Abelian subgroup CS NOp 2 - Largest concise Abelian subgroup CS NOp 2 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.000000 -0.596870 0.000000 - 2 6 0 0.794510 0.668241 0.000000 - 3 6 0 0.084359 1.950529 0.000000 - 4 8 0 0.589065 -1.757038 0.000000 - 5 8 0 -1.358563 -0.581574 0.000000 - 6 1 0 1.401332 0.650191 0.837273 - 7 1 0 1.401332 0.650191 -0.837273 - 8 1 0 -0.939376 1.799486 0.000000 - 9 1 0 0.338078 2.495994 0.841173 - 10 1 0 0.338078 2.495994 -0.841173 - 11 1 0 -1.656671 -1.514360 0.000000 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.6367987 3.8202227 2.8224854 - Standard basis: 6-31G(d) (6D, 7F) - There are 63 symmetry adapted cartesian basis functions of A' symmetry. - There are 24 symmetry adapted cartesian basis functions of A" symmetry. - There are 63 symmetry adapted basis functions of A' symmetry. - There are 24 symmetry adapted basis functions of A" symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 177.7119443869 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.61D-03 NBF= 63 24 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.970348 0.000000 0.000000 -0.241714 Ang= -27.98 deg. - Initial guess orbital symmetries: - Alpha Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') - (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") - Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') - (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') - (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") - (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') - (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') - (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') - (A') (A') (A') (A') (A') (A') (A') - Beta Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') - (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") - Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') - (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') - (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") - (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') - (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') - (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') - (A') (A') (A') (A') (A') (A') (A') - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.801443816 A.U. after 13 cycles - NFock= 13 Conv=0.19D-08 -V/T= 2.0015 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.117609336 -0.107248552 0.000000000 - 2 6 0.028169159 0.013146114 0.000000000 - 3 6 0.007646192 0.009944316 0.000000000 - 4 8 -0.079456689 0.125576564 0.000000000 - 5 8 -0.010899753 -0.032825221 -0.000000000 - 6 1 -0.002841323 -0.030855515 -0.029490703 - 7 1 -0.002841323 -0.030855515 0.029490703 - 8 1 0.020583163 0.035222138 0.000000000 - 9 1 -0.025139245 0.007728525 -0.031526973 - 10 1 -0.025139245 0.007728525 0.031526973 - 11 1 -0.027690274 0.002438622 -0.000000000 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.125576564 RMS 0.042356705 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.148579622 RMS 0.030058631 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 1 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 2 - DE= -7.84D-02 DEPred=-7.88D-02 R= 9.95D-01 - TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1218D-01 - Trust test= 9.95D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00890 0.01693 0.02089 0.03471 0.06189 - Eigenvalues --- 0.06783 0.06829 0.10865 0.12730 0.15999 - Eigenvalues --- 0.16000 0.16000 0.16427 0.22208 0.24384 - Eigenvalues --- 0.25027 0.32234 0.36505 0.45630 0.46852 - Eigenvalues --- 0.47677 0.47691 0.47693 0.47695 0.47695 - Eigenvalues --- 0.587471000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.52220025D-02 EMin= 8.89655867D-03 - Quartic linear search produced a step of 1.22459. - Iteration 1 RMS(Cart)= 0.07119847 RMS(Int)= 0.02723257 - Iteration 2 RMS(Cart)= 0.02646118 RMS(Int)= 0.00050034 - Iteration 3 RMS(Cart)= 0.00003286 RMS(Int)= 0.00049974 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049974 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ClnCor: largest displacement from symmetrization is 1.56D-09 for atom 4. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.82307 -0.00051 -0.01411 0.03487 0.02076 2.84383 - R2 2.45881 -0.14858 -0.22869 -0.14908 -0.37777 2.08104 - R3 2.56748 -0.04596 -0.09555 0.01366 -0.08190 2.48558 - R4 2.76997 0.06367 0.15235 -0.06702 0.08533 2.85530 - R5 1.95437 0.04039 0.07920 -0.00594 0.07326 2.02763 - R6 1.95437 0.04039 0.07920 -0.00594 0.07326 2.02763 - R7 1.95552 0.04019 0.08068 -0.01033 0.07034 2.02587 - R8 1.95427 0.04070 0.07913 -0.00436 0.07477 2.02904 - R9 1.95427 0.04070 0.07913 -0.00436 0.07477 2.02904 - R10 1.85054 -0.02745 -0.04798 -0.00990 -0.05787 1.79267 - A1 2.11101 0.00782 0.02033 0.00435 0.02468 2.13568 - A2 2.12030 -0.02212 -0.04132 -0.06091 -0.10223 2.01807 - A3 2.05188 0.01430 0.02099 0.05656 0.07755 2.12943 - A4 2.07506 -0.00805 -0.02369 0.00470 -0.01847 2.05659 - A5 1.87263 -0.00561 -0.02901 0.01960 -0.00907 1.86356 - A6 1.87263 -0.00561 -0.02901 0.01960 -0.00907 1.86356 - A7 1.87500 0.01214 0.05061 -0.02196 0.02799 1.90300 - A8 1.87500 0.01214 0.05061 -0.02196 0.02799 1.90300 - A9 1.88687 -0.00530 -0.01902 -0.00022 -0.02167 1.86520 - A10 1.93008 0.00741 0.03385 -0.02986 0.00366 1.93374 - A11 1.92043 0.00477 0.02201 -0.02071 0.00104 1.92147 - A12 1.92043 0.00477 0.02201 -0.02071 0.00104 1.92147 - A13 1.89621 -0.00611 -0.02761 0.02709 -0.00085 1.89536 - A14 1.89621 -0.00611 -0.02761 0.02709 -0.00085 1.89536 - A15 1.89992 -0.00519 -0.02305 0.01900 -0.00424 1.89568 - A16 1.86887 -0.00806 -0.04106 0.05027 0.00921 1.87808 - D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 - D2 -1.01203 0.00587 0.02663 -0.00964 0.01683 -0.99520 - D3 1.01203 -0.00587 -0.02663 0.00964 -0.01683 0.99520 - D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D5 2.12956 0.00587 0.02663 -0.00964 0.01683 2.14639 - D6 -2.12956 -0.00587 -0.02663 0.00964 -0.01683 -2.14639 - D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 - D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 - D9 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 - D10 2.09490 0.00020 0.00062 0.00130 0.00196 2.09686 - D11 -2.09490 -0.00020 -0.00062 -0.00130 -0.00196 -2.09686 - D12 -2.12837 0.00303 0.01254 -0.01118 0.00205 -2.12632 - D13 -0.03347 0.00323 0.01316 -0.00988 0.00401 -0.02946 - D14 2.05991 0.00283 0.01192 -0.01249 0.00009 2.06000 - D15 2.12837 -0.00303 -0.01254 0.01118 -0.00205 2.12632 - D16 -2.05991 -0.00283 -0.01192 0.01249 -0.00009 -2.06000 - D17 0.03347 -0.00323 -0.01316 0.00988 -0.00401 0.02946 - Item Value Threshold Converged? - Maximum Force 0.148580 0.000450 NO - RMS Force 0.030414 0.000300 NO - Maximum Displacement 0.215350 0.001800 NO - RMS Displacement 0.080466 0.001200 NO - Predicted change in Energy=-4.949367D-02 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.052233 -0.091330 0.000000 - 2 6 0 -1.452618 -0.080274 0.000000 - 3 6 0 -2.148267 1.261018 0.000000 - 4 8 0 0.634901 -1.025798 0.000000 - 5 8 0 0.629817 1.090381 0.000000 - 6 1 0 -1.766381 -0.637192 -0.861785 - 7 1 0 -1.766381 -0.637192 0.861785 - 8 1 0 -1.433830 2.060302 0.000000 - 9 1 0 -2.767576 1.355335 -0.872031 - 10 1 0 -2.767576 1.355335 0.872031 - 11 1 0 1.568177 0.951115 0.000000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.504892 0.000000 - 3 C 2.582836 1.510957 0.000000 - 4 O 1.101241 2.291670 3.602159 0.000000 - 5 O 1.315311 2.388926 2.783319 2.116185 0.000000 - 6 H 2.085186 1.072976 2.119365 2.580668 3.077165 - 7 H 2.085186 1.072976 2.119365 2.580668 3.077165 - 8 H 2.614938 2.140658 1.072042 3.715327 2.280216 - 9 H 3.287035 2.133196 1.073721 4.243475 3.517515 - 10 H 3.287035 2.133196 1.073721 4.243475 3.517515 - 11 H 1.839776 3.192016 3.729342 2.186136 0.948639 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.723570 0.000000 - 8 H 2.851269 2.851269 0.000000 - 9 H 2.229945 2.824654 1.742496 0.000000 - 10 H 2.824654 2.229945 1.742496 1.744062 0.000000 - 11 H 3.792713 3.792713 3.200366 4.441011 4.441011 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group CS[SG(C3H2O2),X(H4)] - Deg. of freedom 17 - Full point group CS NOp 2 - Largest Abelian subgroup CS NOp 2 - Largest concise Abelian subgroup CS NOp 2 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.000000 -0.671917 0.000000 - 2 6 0 0.839360 0.577153 0.000000 - 3 6 0 0.123837 1.907949 0.000000 - 4 8 0 0.443235 -1.680021 0.000000 - 5 8 0 -1.301622 -0.482643 0.000000 - 6 1 0 1.476221 0.522276 0.861785 - 7 1 0 1.476221 0.522276 -0.861785 - 8 1 0 -0.939106 1.768572 0.000000 - 9 1 0 0.395131 2.472608 0.872031 - 10 1 0 0.395131 2.472608 -0.872031 - 11 1 0 -1.715686 -1.336145 0.000000 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.3451177 4.0795325 3.0321399 - Standard basis: 6-31G(d) (6D, 7F) - There are 63 symmetry adapted cartesian basis functions of A' symmetry. - There are 24 symmetry adapted cartesian basis functions of A" symmetry. - There are 63 symmetry adapted basis functions of A' symmetry. - There are 24 symmetry adapted basis functions of A" symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 183.8819318335 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.26D-03 NBF= 63 24 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999721 0.000000 0.000000 0.023620 Ang= 2.71 deg. - Initial guess orbital symmetries: - Alpha Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') - (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') - Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') - (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') - (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') - (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") - (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') - (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') - (A') (A') (A') (A') (A') (A') (A') - Beta Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') - (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') - Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') - (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') - (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') - (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") - (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') - (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') - (A') (A') (A') (A') (A') (A') (A') - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.818259841 A.U. after 13 cycles - NFock= 13 Conv=0.43D-08 -V/T= 1.9990 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.119387735 0.157895784 -0.000000000 - 2 6 -0.005211283 0.006858331 0.000000000 - 3 6 -0.000138759 0.006131613 0.000000000 - 4 8 0.123700820 -0.200915641 0.000000000 - 5 8 0.004716629 0.031962406 0.000000000 - 6 1 0.001811094 -0.009380715 -0.004750941 - 7 1 0.001811094 -0.009380715 0.004750941 - 8 1 0.000654987 0.007699117 -0.000000000 - 9 1 -0.005709268 0.004364099 -0.004590999 - 10 1 -0.005709268 0.004364099 0.004590999 - 11 1 0.003461688 0.000401622 -0.000000000 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.200915641 RMS 0.054063413 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.235938974 RMS 0.036821337 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 1 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 2 3 - DE= -1.68D-02 DEPred=-4.95D-02 R= 3.40D-01 - Trust test= 3.40D-01 RLast= 4.56D-01 DXMaxT set to 5.05D-01 - ITU= 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00896 0.01693 0.02089 0.03515 0.06142 - Eigenvalues --- 0.06753 0.06822 0.10733 0.12635 0.15972 - Eigenvalues --- 0.16000 0.16000 0.16515 0.22123 0.23478 - Eigenvalues --- 0.25030 0.32154 0.45066 0.45946 0.47613 - Eigenvalues --- 0.47691 0.47692 0.47694 0.47695 0.51762 - Eigenvalues --- 1.027711000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.50277311D-02 EMin= 8.96017015D-03 - Quartic linear search produced a step of -0.36310. - Iteration 1 RMS(Cart)= 0.06290002 RMS(Int)= 0.00119826 - Iteration 2 RMS(Cart)= 0.00147315 RMS(Int)= 0.00052334 - Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00052334 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ClnCor: largest displacement from symmetrization is 2.15D-10 for atom 11. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84383 0.01257 -0.00754 0.03801 0.03047 2.87431 - R2 2.08104 0.23594 0.13717 0.05118 0.18835 2.26939 - R3 2.48558 0.03267 0.02974 -0.01315 0.01658 2.50216 - R4 2.85530 0.02505 -0.03098 0.09116 0.06018 2.91548 - R5 2.02763 0.00816 -0.02660 0.05938 0.03278 2.06041 - R6 2.02763 0.00816 -0.02660 0.05938 0.03278 2.06041 - R7 2.02587 0.00618 -0.02554 0.05492 0.02938 2.05524 - R8 2.02904 0.00740 -0.02715 0.05945 0.03230 2.06134 - R9 2.02904 0.00740 -0.02715 0.05945 0.03230 2.06134 - R10 1.79267 0.00337 0.02101 -0.03463 -0.01362 1.77905 - A1 2.13568 0.00437 -0.00896 0.03213 0.02317 2.15886 - A2 2.01807 -0.01153 0.03712 -0.11495 -0.07783 1.94024 - A3 2.12943 0.00716 -0.02816 0.08282 0.05466 2.18409 - A4 2.05659 0.00457 0.00671 -0.00187 0.00501 2.06161 - A5 1.86356 -0.00540 0.00329 -0.04384 -0.04107 1.82249 - A6 1.86356 -0.00540 0.00329 -0.04384 -0.04107 1.82249 - A7 1.90300 0.00368 -0.01016 0.06535 0.05495 1.95795 - A8 1.90300 0.00368 -0.01016 0.06535 0.05495 1.95795 - A9 1.86520 -0.00201 0.00787 -0.05096 -0.04576 1.81945 - A10 1.93374 0.00485 -0.00133 0.02655 0.02496 1.95870 - A11 1.92147 0.00400 -0.00038 0.01737 0.01682 1.93829 - A12 1.92147 0.00400 -0.00038 0.01737 0.01682 1.93829 - A13 1.89536 -0.00442 0.00031 -0.01898 -0.01891 1.87645 - A14 1.89536 -0.00442 0.00031 -0.01898 -0.01891 1.87645 - A15 1.89568 -0.00441 0.00154 -0.02530 -0.02384 1.87184 - A16 1.87808 0.00162 -0.00335 0.00862 0.00528 1.88336 - D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D2 -0.99520 0.00365 -0.00611 0.04949 0.04245 -0.95275 - D3 0.99520 -0.00365 0.00611 -0.04949 -0.04245 0.95275 - D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D5 2.14639 0.00365 -0.00611 0.04949 0.04245 2.18884 - D6 -2.14639 -0.00365 0.00611 -0.04949 -0.04245 -2.18884 - D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 - D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 - D10 2.09686 0.00021 -0.00071 0.00471 0.00404 2.10091 - D11 -2.09686 -0.00021 0.00071 -0.00471 -0.00404 -2.10091 - D12 -2.12632 0.00085 -0.00075 0.00587 0.00533 -2.12099 - D13 -0.02946 0.00105 -0.00146 0.01058 0.00937 -0.02008 - D14 2.06000 0.00064 -0.00003 0.00116 0.00129 2.06129 - D15 2.12632 -0.00085 0.00075 -0.00587 -0.00533 2.12099 - D16 -2.06000 -0.00064 0.00003 -0.00116 -0.00129 -2.06129 - D17 0.02946 -0.00105 0.00146 -0.01058 -0.00937 0.02008 - Item Value Threshold Converged? - Maximum Force 0.235939 0.000450 NO - RMS Force 0.037257 0.000300 NO - Maximum Displacement 0.223083 0.001800 NO - RMS Displacement 0.063097 0.001200 NO - Predicted change in Energy=-2.835667D-02 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.065401 -0.127206 0.000000 - 2 6 0 -1.455071 -0.086522 0.000000 - 3 6 0 -2.145602 1.293118 0.000000 - 4 8 0 0.704641 -1.143848 0.000000 - 5 8 0 0.576384 1.094310 0.000000 - 6 1 0 -1.742882 -0.690911 -0.860628 - 7 1 0 -1.742882 -0.690911 0.860628 - 8 1 0 -1.429420 2.111611 0.000000 - 9 1 0 -2.781297 1.413198 -0.878265 - 10 1 0 -2.781297 1.413198 0.878265 - 11 1 0 1.514525 1.015663 0.000000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.521017 0.000000 - 3 C 2.627900 1.542803 0.000000 - 4 O 1.200912 2.404641 3.750026 0.000000 - 5 O 1.324087 2.349718 2.729237 2.241831 0.000000 - 6 H 2.080465 1.090322 2.199827 2.633668 3.050687 - 7 H 2.080465 1.090322 2.199827 2.633668 3.050687 - 8 H 2.691986 2.198283 1.087587 3.892586 2.249033 - 9 H 3.353787 2.186181 1.090815 4.411531 3.485263 - 10 H 3.353787 2.186181 1.090815 4.411531 3.485263 - 11 H 1.845565 3.167541 3.670629 2.306383 0.941432 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.721257 0.000000 - 8 H 2.948401 2.948401 0.000000 - 9 H 2.346464 2.920502 1.756901 0.000000 - 10 H 2.920502 2.346464 1.756901 1.756531 0.000000 - 11 H 3.776742 3.776742 3.141323 4.402667 4.402667 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group CS[SG(C3H2O2),X(H4)] - Deg. of freedom 17 - Full point group CS NOp 2 - Largest Abelian subgroup CS NOp 2 - Largest concise Abelian subgroup CS NOp 2 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.000000 -0.687353 0.000000 - 2 6 0 0.837099 0.582591 0.000000 - 3 6 0 0.101238 1.938596 0.000000 - 4 8 0 0.467598 -1.793491 0.000000 - 5 8 0 -1.294068 -0.407007 0.000000 - 6 1 0 1.497414 0.472563 0.860628 - 7 1 0 1.497414 0.472563 -0.860628 - 8 1 0 -0.979860 1.819969 0.000000 - 9 1 0 0.366713 2.528554 0.878265 - 10 1 0 0.366713 2.528554 -0.878265 - 11 1 0 -1.766661 -1.221224 0.000000 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0733091 3.8824145 2.9003770 - Standard basis: 6-31G(d) (6D, 7F) - There are 63 symmetry adapted cartesian basis functions of A' symmetry. - There are 24 symmetry adapted cartesian basis functions of A" symmetry. - There are 63 symmetry adapted basis functions of A' symmetry. - There are 24 symmetry adapted basis functions of A" symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.2437475718 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.59D-03 NBF= 63 24 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999993 0.000000 0.000000 0.003764 Ang= 0.43 deg. - Initial guess orbital symmetries: - Alpha Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') - (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') - Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') - (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') - (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') - (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") - (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') - (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') - (A') (A') (A') (A') (A') (A') (A') - Beta Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') - (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') - Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') - (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') - (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') - (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") - (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') - (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') - (A') (A') (A') (A') (A') (A') (A') - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.836101098 A.U. after 12 cycles - NFock= 12 Conv=0.60D-08 -V/T= 2.0020 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.011686092 -0.013648201 0.000000000 - 2 6 0.001759394 -0.011876027 0.000000000 - 3 6 -0.002341274 0.002684880 -0.000000000 - 4 8 -0.007945928 0.028145434 -0.000000000 - 5 8 0.005930126 -0.006208840 -0.000000000 - 6 1 -0.000893370 0.003771494 0.002216301 - 7 1 -0.000893370 0.003771494 -0.002216301 - 8 1 -0.004231352 -0.004895180 -0.000000000 - 9 1 0.002922977 -0.001284937 0.003807141 - 10 1 0.002922977 -0.001284937 -0.003807141 - 11 1 0.014455912 0.000824820 0.000000000 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.028145434 RMS 0.007281048 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.028056341 RMS 0.007476904 - Search for a local minimum. - Step number 4 out of a maximum of 53 on scan point 1 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 2 3 4 - DE= -1.78D-02 DEPred=-2.84D-02 R= 6.29D-01 - TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 8.4853D-01 8.3070D-01 - Trust test= 6.29D-01 RLast= 2.77D-01 DXMaxT set to 8.31D-01 - ITU= 1 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00901 0.01693 0.02089 0.03462 0.05880 - Eigenvalues --- 0.06539 0.06663 0.10841 0.12679 0.15747 - Eigenvalues --- 0.16000 0.16003 0.16621 0.21917 0.24910 - Eigenvalues --- 0.27613 0.31091 0.41688 0.46209 0.47565 - Eigenvalues --- 0.47691 0.47693 0.47695 0.47923 0.50215 - Eigenvalues --- 1.343181000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-4.25059635D-03 EMin= 9.00785292D-03 - Quartic linear search produced a step of -0.21058. - Iteration 1 RMS(Cart)= 0.05618508 RMS(Int)= 0.00144498 - Iteration 2 RMS(Cart)= 0.00181489 RMS(Int)= 0.00007827 - Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00007827 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007827 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ClnCor: largest displacement from symmetrization is 4.04D-10 for atom 11. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.87431 0.00051 -0.00642 -0.00149 -0.00791 2.86639 - R2 2.26939 -0.02806 -0.03966 0.02374 -0.01592 2.25347 - R3 2.50216 0.00290 -0.00349 0.01169 0.00819 2.51036 - R4 2.91548 -0.00395 -0.01267 -0.00208 -0.01475 2.90072 - R5 2.06041 -0.00360 -0.00690 -0.00697 -0.01388 2.04653 - R6 2.06041 -0.00360 -0.00690 -0.00697 -0.01388 2.04653 - R7 2.05524 -0.00647 -0.00619 -0.01047 -0.01666 2.03859 - R8 2.06134 -0.00491 -0.00680 -0.00893 -0.01573 2.04561 - R9 2.06134 -0.00491 -0.00680 -0.00893 -0.01573 2.04561 - R10 1.77905 0.01434 0.00287 0.02249 0.02535 1.80440 - A1 2.15886 -0.00373 -0.00488 -0.01127 -0.01615 2.14270 - A2 1.94024 0.02619 0.01639 0.07738 0.09377 2.03401 - A3 2.18409 -0.02246 -0.01151 -0.06610 -0.07761 2.10647 - A4 2.06161 0.00449 -0.00106 0.01212 0.01117 2.07278 - A5 1.82249 0.00006 0.00865 0.00831 0.01712 1.83961 - A6 1.82249 0.00006 0.00865 0.00831 0.01712 1.83961 - A7 1.95795 -0.00306 -0.01157 -0.02212 -0.03382 1.92413 - A8 1.95795 -0.00306 -0.01157 -0.02212 -0.03382 1.92413 - A9 1.81945 0.00160 0.00964 0.02014 0.02956 1.84901 - A10 1.95870 0.00039 -0.00526 0.00352 -0.00169 1.95701 - A11 1.93829 -0.00093 -0.00354 -0.00151 -0.00502 1.93327 - A12 1.93829 -0.00093 -0.00354 -0.00151 -0.00502 1.93327 - A13 1.87645 0.00044 0.00398 -0.00126 0.00277 1.87921 - A14 1.87645 0.00044 0.00398 -0.00126 0.00277 1.87921 - A15 1.87184 0.00069 0.00502 0.00197 0.00700 1.87884 - A16 1.88336 0.00361 -0.00111 0.00666 0.00555 1.88891 - D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D2 -0.95275 -0.00089 -0.00894 -0.01403 -0.02289 -0.97564 - D3 0.95275 0.00089 0.00894 0.01403 0.02289 0.97564 - D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D5 2.18884 -0.00089 -0.00894 -0.01403 -0.02289 2.16595 - D6 -2.18884 0.00089 0.00894 0.01403 0.02289 -2.16595 - D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 - D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 - D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D10 2.10091 0.00018 -0.00085 -0.00025 -0.00111 2.09979 - D11 -2.10091 -0.00018 0.00085 0.00025 0.00111 -2.09979 - D12 -2.12099 -0.00102 -0.00112 -0.00193 -0.00293 -2.12392 - D13 -0.02008 -0.00084 -0.00197 -0.00219 -0.00404 -0.02413 - D14 2.06129 -0.00120 -0.00027 -0.00168 -0.00182 2.05947 - D15 2.12099 0.00102 0.00112 0.00193 0.00293 2.12392 - D16 -2.06129 0.00120 0.00027 0.00168 0.00182 -2.05947 - D17 0.02008 0.00084 0.00197 0.00219 0.00404 0.02413 - Item Value Threshold Converged? - Maximum Force 0.028056 0.000450 NO - RMS Force 0.007565 0.000300 NO - Maximum Displacement 0.182219 0.001800 NO - RMS Displacement 0.056346 0.001200 NO - Predicted change in Energy=-2.495151D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.059585 -0.092109 0.000000 - 2 6 0 -1.457128 -0.073195 0.000000 - 3 6 0 -2.178880 1.281534 0.000000 - 4 8 0 0.692448 -1.102805 0.000000 - 5 8 0 0.667932 1.088831 0.000000 - 6 1 0 -1.752034 -0.654914 -0.864568 - 7 1 0 -1.752034 -0.654914 0.864568 - 8 1 0 -1.487992 2.110041 0.000000 - 9 1 0 -2.810174 1.380117 -0.873805 - 10 1 0 -2.810174 1.380117 0.873805 - 11 1 0 1.610951 0.938996 0.000000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.516831 0.000000 - 3 C 2.626331 1.534997 0.000000 - 4 O 1.192486 2.383437 3.732237 0.000000 - 5 O 1.328423 2.422021 2.853326 2.191774 0.000000 - 6 H 2.084752 1.082980 2.163217 2.631268 3.105538 - 7 H 2.084752 1.082980 2.163217 2.631268 3.105538 - 8 H 2.691553 2.183454 1.078773 3.882872 2.385556 - 9 H 3.341632 2.169421 1.082491 4.381415 3.598001 - 10 H 3.341632 2.169421 1.082491 4.381415 3.598001 - 11 H 1.862771 3.230734 3.805279 2.238884 0.954848 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.729136 0.000000 - 8 H 2.908982 2.908982 0.000000 - 9 H 2.293709 2.878012 1.744847 0.000000 - 10 H 2.878012 2.293709 1.744847 1.747610 0.000000 - 11 H 3.820693 3.820693 3.312823 4.528187 4.528187 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group CS[SG(C3H2O2),X(H4)] - Deg. of freedom 17 - Full point group CS NOp 2 - Largest Abelian subgroup CS NOp 2 - Largest concise Abelian subgroup CS NOp 2 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.000000 -0.661623 0.000000 - 2 6 0 0.830744 0.607487 0.000000 - 3 6 0 0.109394 1.962429 0.000000 - 4 8 0 0.485482 -1.750810 0.000000 - 5 8 0 -1.319437 -0.507371 0.000000 - 6 1 0 1.478029 0.527555 0.864568 - 7 1 0 1.478029 0.527555 -0.864568 - 8 1 0 -0.963661 1.851506 0.000000 - 9 1 0 0.379899 2.541289 0.873805 - 10 1 0 0.379899 2.541289 -0.873805 - 11 1 0 -1.721379 -1.373499 0.000000 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0078395 3.8392960 2.8708156 - Standard basis: 6-31G(d) (6D, 7F) - There are 63 symmetry adapted cartesian basis functions of A' symmetry. - There are 24 symmetry adapted cartesian basis functions of A" symmetry. - There are 63 symmetry adapted basis functions of A' symmetry. - There are 24 symmetry adapted basis functions of A" symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.0844286639 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.84D-03 NBF= 63 24 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999959 -0.000000 -0.000000 -0.009032 Ang= -1.03 deg. - Initial guess orbital symmetries: - Alpha Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') - (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') - Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') - (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") - (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') - (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") - (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') - (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') - (A') (A') (A') (A') (A') (A') (A') - Beta Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') - (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') - Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') - (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") - (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') - (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") - (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') - (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') - (A') (A') (A') (A') (A') (A') (A') - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.838038534 A.U. after 12 cycles - NFock= 12 Conv=0.26D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.008304777 -0.006970340 -0.000000000 - 2 6 0.000931271 0.002497141 0.000000000 - 3 6 0.001168186 0.001780847 0.000000000 - 4 8 -0.005488154 0.002150004 -0.000000000 - 5 8 -0.004004540 0.004422892 -0.000000000 - 6 1 0.001399488 -0.002392411 0.000333426 - 7 1 0.001399488 -0.002392411 -0.000333426 - 8 1 0.001141122 0.001460376 0.000000000 - 9 1 -0.000679709 0.000457755 -0.000458212 - 10 1 -0.000679709 0.000457755 0.000458212 - 11 1 -0.003492221 -0.001471608 0.000000000 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.008304777 RMS 0.002666745 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.008370885 RMS 0.002495471 - Search for a local minimum. - Step number 5 out of a maximum of 53 on scan point 1 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 2 3 4 5 - DE= -1.94D-03 DEPred=-2.50D-03 R= 7.76D-01 - TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.3971D+00 4.6139D-01 - Trust test= 7.76D-01 RLast= 1.54D-01 DXMaxT set to 8.31D-01 - ITU= 1 1 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00892 0.01693 0.02089 0.03448 0.05911 - Eigenvalues --- 0.06571 0.06703 0.10679 0.12741 0.15787 - Eigenvalues --- 0.16000 0.16011 0.16610 0.21936 0.24840 - Eigenvalues --- 0.29557 0.38220 0.42224 0.45980 0.47636 - Eigenvalues --- 0.47691 0.47693 0.47695 0.48437 0.53115 - Eigenvalues --- 1.356121000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.12079671D-04 EMin= 8.91963585D-03 - Quartic linear search produced a step of -0.25609. - Iteration 1 RMS(Cart)= 0.01811748 RMS(Int)= 0.00010867 - Iteration 2 RMS(Cart)= 0.00012692 RMS(Int)= 0.00001465 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001465 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ClnCor: largest displacement from symmetrization is 3.88D-10 for atom 11. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.86639 -0.00466 0.00203 -0.00851 -0.00648 2.85992 - R2 2.25347 -0.00473 0.00408 -0.00782 -0.00375 2.24972 - R3 2.51036 -0.00081 -0.00210 0.00354 0.00144 2.51180 - R4 2.90072 0.00322 0.00378 0.00178 0.00556 2.90629 - R5 2.04653 0.00064 0.00355 -0.00168 0.00187 2.04840 - R6 2.04653 0.00064 0.00355 -0.00168 0.00187 2.04840 - R7 2.03859 0.00185 0.00427 -0.00157 0.00270 2.04128 - R8 2.04561 0.00081 0.00403 -0.00217 0.00186 2.04747 - R9 2.04561 0.00081 0.00403 -0.00217 0.00186 2.04747 - R10 1.80440 -0.00322 -0.00649 0.00378 -0.00271 1.80169 - A1 2.14270 0.00023 0.00414 -0.00311 0.00102 2.14373 - A2 2.03401 -0.00837 -0.02401 0.00245 -0.02156 2.01245 - A3 2.10647 0.00814 0.01988 0.00066 0.02053 2.12701 - A4 2.07278 -0.00416 -0.00286 -0.00665 -0.00949 2.06329 - A5 1.83961 -0.00015 -0.00438 -0.00395 -0.00830 1.83131 - A6 1.83961 -0.00015 -0.00438 -0.00395 -0.00830 1.83131 - A7 1.92413 0.00303 0.00866 0.01013 0.01876 1.94289 - A8 1.92413 0.00303 0.00866 0.01013 0.01876 1.94289 - A9 1.84901 -0.00168 -0.00757 -0.00707 -0.01467 1.83434 - A10 1.95701 -0.00013 0.00043 0.00007 0.00050 1.95751 - A11 1.93327 0.00055 0.00129 0.00087 0.00216 1.93543 - A12 1.93327 0.00055 0.00129 0.00087 0.00216 1.93543 - A13 1.87921 -0.00024 -0.00071 -0.00006 -0.00077 1.87844 - A14 1.87921 -0.00024 -0.00071 -0.00006 -0.00077 1.87844 - A15 1.87884 -0.00054 -0.00179 -0.00182 -0.00361 1.87523 - A16 1.88891 -0.00361 -0.00142 -0.00880 -0.01022 1.87869 - D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D2 -0.97564 0.00100 0.00586 0.00554 0.01142 -0.96422 - D3 0.97564 -0.00100 -0.00586 -0.00554 -0.01142 0.96422 - D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D5 2.16595 0.00100 0.00586 0.00554 0.01142 2.17737 - D6 -2.16595 -0.00100 -0.00586 -0.00554 -0.01142 -2.17737 - D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 - D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 - D10 2.09979 -0.00002 0.00028 0.00057 0.00086 2.10065 - D11 -2.09979 0.00002 -0.00028 -0.00057 -0.00086 -2.10065 - D12 -2.12392 0.00078 0.00075 0.00173 0.00251 -2.12141 - D13 -0.02413 0.00076 0.00104 0.00231 0.00337 -0.02076 - D14 2.05947 0.00080 0.00047 0.00116 0.00165 2.06112 - D15 2.12392 -0.00078 -0.00075 -0.00173 -0.00251 2.12141 - D16 -2.05947 -0.00080 -0.00047 -0.00116 -0.00165 -2.06112 - D17 0.02413 -0.00076 -0.00104 -0.00231 -0.00337 0.02076 - Item Value Threshold Converged? - Maximum Force 0.008371 0.000450 NO - RMS Force 0.002525 0.000300 NO - Maximum Displacement 0.054611 0.001800 NO - RMS Displacement 0.018133 0.001200 NO - Predicted change in Energy=-3.459250D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.055415 -0.098457 0.000000 - 2 6 0 -1.457861 -0.078908 0.000000 - 3 6 0 -2.167470 1.285538 0.000000 - 4 8 0 0.687807 -1.107108 0.000000 - 5 8 0 0.639033 1.095749 0.000000 - 6 1 0 -1.744757 -0.672323 -0.860544 - 7 1 0 -1.744757 -0.672323 0.860544 - 8 1 0 -1.467869 2.108577 0.000000 - 9 1 0 -2.799626 1.392275 -0.873441 - 10 1 0 -2.799626 1.392275 0.873441 - 11 1 0 1.582210 0.956403 0.000000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.513402 0.000000 - 3 C 2.618523 1.537940 0.000000 - 4 O 1.190503 2.379304 3.725234 0.000000 - 5 O 1.329187 2.403494 2.812913 2.203397 0.000000 - 6 H 2.076169 1.083969 2.180010 2.616667 3.090157 - 7 H 2.076169 1.083969 2.180010 2.616667 3.090157 - 8 H 2.681678 2.187508 1.080201 3.871379 2.337704 - 9 H 3.337131 2.174308 1.083473 4.378585 3.560225 - 10 H 3.337131 2.174308 1.083473 4.378585 3.560225 - 11 H 1.855757 3.211526 3.764097 2.249008 0.953415 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.721089 0.000000 - 8 H 2.924143 2.924143 0.000000 - 9 H 2.318509 2.895172 1.746301 0.000000 - 10 H 2.895172 2.318509 1.746301 1.746883 0.000000 - 11 H 3.802893 3.802893 3.260443 4.489251 4.489251 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group CS[SG(C3H2O2),X(H4)] - Deg. of freedom 17 - Full point group CS NOp 2 - Largest Abelian subgroup CS NOp 2 - Largest concise Abelian subgroup CS NOp 2 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.000000 -0.665608 0.000000 - 2 6 0 0.836496 0.595605 0.000000 - 3 6 0 0.109079 1.950641 0.000000 - 4 8 0 0.476983 -1.756381 0.000000 - 5 8 0 -1.315435 -0.474898 0.000000 - 6 1 0 1.488399 0.498269 0.860544 - 7 1 0 1.488399 0.498269 -0.860544 - 8 1 0 -0.965064 1.836400 0.000000 - 9 1 0 0.377083 2.533040 0.873441 - 10 1 0 0.377083 2.533040 -0.873441 - 11 1 0 -1.731741 -1.332621 0.000000 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.9961968 3.8788247 2.8913809 - Standard basis: 6-31G(d) (6D, 7F) - There are 63 symmetry adapted cartesian basis functions of A' symmetry. - There are 24 symmetry adapted cartesian basis functions of A" symmetry. - There are 63 symmetry adapted basis functions of A' symmetry. - There are 24 symmetry adapted basis functions of A" symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.3816763981 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.78D-03 NBF= 63 24 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999994 0.000000 0.000000 0.003489 Ang= 0.40 deg. - Initial guess orbital symmetries: - Alpha Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') - (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') - Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') - (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") - (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') - (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") - (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") - (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') - (A') (A') (A') (A') (A') (A') (A') - Beta Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') - (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') - Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') - (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") - (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') - (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") - (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") - (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') - (A') (A') (A') (A') (A') (A') (A') - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.838402068 A.U. after 10 cycles - NFock= 10 Conv=0.74D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.001253770 -0.002238548 0.000000000 - 2 6 0.000625739 0.000329409 0.000000000 - 3 6 -0.000245635 0.000227055 0.000000000 - 4 8 -0.000983829 0.002648948 -0.000000000 - 5 8 0.000585907 -0.000728416 -0.000000000 - 6 1 -0.000135493 -0.000098156 -0.000222733 - 7 1 -0.000135493 -0.000098156 0.000222733 - 8 1 0.000306759 -0.000036626 -0.000000000 - 9 1 -0.000142715 -0.000009508 -0.000155436 - 10 1 -0.000142715 -0.000009508 0.000155436 - 11 1 -0.000986294 0.000013507 -0.000000000 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002648948 RMS 0.000725437 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002766924 RMS 0.000504053 - Search for a local minimum. - Step number 6 out of a maximum of 53 on scan point 1 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 2 3 4 5 6 - DE= -3.64D-04 DEPred=-3.46D-04 R= 1.05D+00 - TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 1.3971D+00 1.6000D-01 - Trust test= 1.05D+00 RLast= 5.33D-02 DXMaxT set to 8.31D-01 - ITU= 1 1 1 0 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00895 0.01693 0.02089 0.03471 0.05868 - Eigenvalues --- 0.06558 0.06695 0.10924 0.12686 0.15807 - Eigenvalues --- 0.15981 0.16000 0.16778 0.21864 0.24809 - Eigenvalues --- 0.29519 0.40033 0.42156 0.46244 0.47687 - Eigenvalues --- 0.47691 0.47695 0.47747 0.48732 0.51288 - Eigenvalues --- 1.269301000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.49960429D-05 EMin= 8.94552708D-03 - Quartic linear search produced a step of 0.01948. - Iteration 1 RMS(Cart)= 0.00198322 RMS(Int)= 0.00000265 - Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000100 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ClnCor: largest displacement from symmetrization is 2.64D-11 for atom 11. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85992 -0.00013 -0.00013 0.00007 -0.00006 2.85986 - R2 2.24972 -0.00277 -0.00007 -0.00210 -0.00217 2.24755 - R3 2.51180 -0.00082 0.00003 -0.00100 -0.00097 2.51083 - R4 2.90629 0.00026 0.00011 0.00058 0.00069 2.90698 - R5 2.04840 0.00027 0.00004 0.00055 0.00059 2.04899 - R6 2.04840 0.00027 0.00004 0.00055 0.00059 2.04899 - R7 2.04128 0.00017 0.00005 0.00027 0.00033 2.04161 - R8 2.04747 0.00021 0.00004 0.00041 0.00044 2.04791 - R9 2.04747 0.00021 0.00004 0.00041 0.00044 2.04791 - R10 1.80169 -0.00098 -0.00005 -0.00186 -0.00191 1.79978 - A1 2.14373 0.00082 0.00002 0.00338 0.00340 2.14712 - A2 2.01245 -0.00035 -0.00042 -0.00143 -0.00185 2.01060 - A3 2.12701 -0.00047 0.00040 -0.00194 -0.00154 2.12546 - A4 2.06329 -0.00014 -0.00018 -0.00025 -0.00044 2.06285 - A5 1.83131 0.00010 -0.00016 0.00072 0.00056 1.83187 - A6 1.83131 0.00010 -0.00016 0.00072 0.00056 1.83187 - A7 1.94289 -0.00002 0.00037 -0.00059 -0.00022 1.94267 - A8 1.94289 -0.00002 0.00037 -0.00059 -0.00022 1.94267 - A9 1.83434 0.00001 -0.00029 0.00015 -0.00014 1.83420 - A10 1.95751 -0.00036 0.00001 -0.00242 -0.00242 1.95510 - A11 1.93543 0.00004 0.00004 0.00033 0.00037 1.93580 - A12 1.93543 0.00004 0.00004 0.00033 0.00037 1.93580 - A13 1.87844 0.00015 -0.00002 0.00089 0.00088 1.87932 - A14 1.87844 0.00015 -0.00002 0.00089 0.00088 1.87932 - A15 1.87523 -0.00001 -0.00007 0.00011 0.00004 1.87527 - A16 1.87869 -0.00024 -0.00020 -0.00093 -0.00113 1.87756 - D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 - D2 -0.96422 -0.00004 0.00022 -0.00036 -0.00014 -0.96436 - D3 0.96422 0.00004 -0.00022 0.00036 0.00014 0.96436 - D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 - D5 2.17737 -0.00004 0.00022 -0.00036 -0.00014 2.17723 - D6 -2.17737 0.00004 -0.00022 0.00036 0.00014 -2.17723 - D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 - D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D10 2.10065 -0.00002 0.00002 -0.00028 -0.00026 2.10039 - D11 -2.10065 0.00002 -0.00002 0.00028 0.00026 -2.10039 - D12 -2.12141 -0.00001 0.00005 -0.00028 -0.00023 -2.12164 - D13 -0.02076 -0.00003 0.00007 -0.00056 -0.00049 -0.02126 - D14 2.06112 0.00001 0.00003 0.00000 0.00003 2.06116 - D15 2.12141 0.00001 -0.00005 0.00028 0.00023 2.12164 - D16 -2.06112 -0.00001 -0.00003 -0.00000 -0.00003 -2.06116 - D17 0.02076 0.00003 -0.00007 0.00056 0.00049 0.02126 - Item Value Threshold Converged? - Maximum Force 0.002767 0.000450 NO - RMS Force 0.000510 0.000300 NO - Maximum Displacement 0.006204 0.001800 NO - RMS Displacement 0.001983 0.001200 NO - Predicted change in Energy=-7.631043D-06 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.055316 -0.099296 0.000000 - 2 6 0 -1.457926 -0.079523 0.000000 - 3 6 0 -2.166907 1.285661 0.000000 - 4 8 0 0.690368 -1.104917 0.000000 - 5 8 0 0.636673 1.095442 0.000000 - 6 1 0 -1.745571 -0.672854 -0.860746 - 7 1 0 -1.745571 -0.672854 0.860746 - 8 1 0 -1.464728 2.106729 0.000000 - 9 1 0 -2.799040 1.393263 -0.873642 - 10 1 0 -2.799040 1.393263 0.873642 - 11 1 0 1.578927 0.956783 0.000000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.513371 0.000000 - 3 C 2.618469 1.538305 0.000000 - 4 O 1.189354 2.380461 3.725437 0.000000 - 5 O 1.328674 2.401643 2.810025 2.201014 0.000000 - 6 H 2.076788 1.084280 2.180410 2.619420 3.089149 - 7 H 2.076788 1.084280 2.180410 2.619420 3.089149 - 8 H 2.679008 2.186263 1.080374 3.867701 2.332078 - 9 H 3.337414 2.175072 1.083707 4.379512 3.557538 - 10 H 3.337414 2.175072 1.083707 4.379512 3.557538 - 11 H 1.853831 3.208801 3.760243 2.245026 0.952401 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.721491 0.000000 - 8 H 2.923326 2.923326 0.000000 - 9 H 2.319225 2.895986 1.747190 0.000000 - 10 H 2.895986 2.319225 1.747190 1.747284 0.000000 - 11 H 3.801169 3.801169 3.253646 4.485572 4.485572 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group CS[SG(C3H2O2),X(H4)] - Deg. of freedom 17 - Full point group CS NOp 2 - Largest Abelian subgroup CS NOp 2 - Largest concise Abelian subgroup CS NOp 2 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.000000 -0.666022 0.000000 - 2 6 0 0.838056 0.594119 0.000000 - 3 6 0 0.111571 1.950069 0.000000 - 4 8 0 0.471455 -1.757944 0.000000 - 5 8 0 -1.314329 -0.471305 0.000000 - 6 1 0 1.490175 0.496538 0.860746 - 7 1 0 1.490175 0.496538 -0.860746 - 8 1 0 -0.962560 1.834090 0.000000 - 9 1 0 0.379662 2.532562 0.873642 - 10 1 0 0.379662 2.532562 -0.873642 - 11 1 0 -1.731880 -1.327295 0.000000 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0175336 3.8791478 2.8933895 - Standard basis: 6-31G(d) (6D, 7F) - There are 63 symmetry adapted cartesian basis functions of A' symmetry. - There are 24 symmetry adapted cartesian basis functions of A" symmetry. - There are 63 symmetry adapted basis functions of A' symmetry. - There are 24 symmetry adapted basis functions of A" symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.4474792209 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.77D-03 NBF= 63 24 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 1.000000 -0.000000 -0.000000 0.000949 Ang= 0.11 deg. - Initial guess orbital symmetries: - Alpha Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') - (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') - Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') - (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") - (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') - (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") - (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") - (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') - (A') (A') (A') (A') (A') (A') (A') - Beta Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') - (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') - Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') - (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") - (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') - (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") - (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") - (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') - (A') (A') (A') (A') (A') (A') (A') - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.838409653 A.U. after 8 cycles - NFock= 8 Conv=0.91D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000175798 -0.000457224 0.000000000 - 2 6 0.000188920 -0.000182999 -0.000000000 - 3 6 -0.000001510 0.000165124 -0.000000000 - 4 8 -0.000335861 0.000383533 0.000000000 - 5 8 -0.000043705 0.000152544 0.000000000 - 6 1 -0.000059467 -0.000014687 -0.000059751 - 7 1 -0.000059467 -0.000014687 0.000059751 - 8 1 -0.000036713 0.000016965 -0.000000000 - 9 1 0.000004863 -0.000030255 -0.000027988 - 10 1 0.000004863 -0.000030255 0.000027988 - 11 1 0.000162280 0.000011941 -0.000000000 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000457224 RMS 0.000142243 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000503617 RMS 0.000095950 - Search for a local minimum. - Step number 7 out of a maximum of 53 on scan point 1 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 2 3 4 5 6 - 7 - DE= -7.58D-06 DEPred=-7.63D-06 R= 9.94D-01 - TightC=F SS= 1.41D+00 RLast= 6.25D-03 DXNew= 1.3971D+00 1.8737D-02 - Trust test= 9.94D-01 RLast= 6.25D-03 DXMaxT set to 8.31D-01 - ITU= 1 1 1 1 0 1 0 - Eigenvalues --- 0.00894 0.01693 0.02089 0.03473 0.05876 - Eigenvalues --- 0.06570 0.06708 0.11032 0.12685 0.15886 - Eigenvalues --- 0.16000 0.16370 0.16689 0.21828 0.26342 - Eigenvalues --- 0.29285 0.39405 0.41273 0.46489 0.47650 - Eigenvalues --- 0.47691 0.47695 0.47922 0.48644 0.55486 - Eigenvalues --- 1.129831000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 - RFO step: Lambda=-7.13513274D-07. - DidBck=F Rises=F RFO-DIIS coefs: 0.95783 0.04217 - Iteration 1 RMS(Cart)= 0.00029119 RMS(Int)= 0.00000006 - Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ClnCor: largest displacement from symmetrization is 6.05D-11 for atom 11. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85986 -0.00004 0.00000 -0.00012 -0.00012 2.85974 - R2 2.24755 -0.00050 0.00009 -0.00063 -0.00054 2.24701 - R3 2.51083 0.00020 0.00004 0.00044 0.00048 2.51131 - R4 2.90698 0.00012 -0.00003 0.00042 0.00039 2.90736 - R5 2.04899 0.00007 -0.00002 0.00023 0.00021 2.04920 - R6 2.04899 0.00007 -0.00002 0.00023 0.00021 2.04920 - R7 2.04161 -0.00001 -0.00001 0.00004 0.00003 2.04164 - R8 2.04791 0.00002 -0.00002 0.00010 0.00009 2.04800 - R9 2.04791 0.00002 -0.00002 0.00010 0.00009 2.04800 - R10 1.79978 0.00016 0.00008 0.00014 0.00022 1.80000 - A1 2.14712 -0.00013 -0.00014 -0.00018 -0.00033 2.14680 - A2 2.01060 0.00007 0.00008 -0.00000 0.00007 2.01067 - A3 2.12546 0.00005 0.00007 0.00019 0.00025 2.12571 - A4 2.06285 -0.00000 0.00002 -0.00006 -0.00004 2.06281 - A5 1.83187 0.00003 -0.00002 0.00034 0.00032 1.83219 - A6 1.83187 0.00003 -0.00002 0.00034 0.00032 1.83219 - A7 1.94267 -0.00003 0.00001 -0.00031 -0.00030 1.94237 - A8 1.94267 -0.00003 0.00001 -0.00031 -0.00030 1.94237 - A9 1.83420 0.00001 0.00001 0.00007 0.00007 1.83427 - A10 1.95510 0.00008 0.00010 0.00031 0.00042 1.95551 - A11 1.93580 -0.00006 -0.00002 -0.00031 -0.00033 1.93547 - A12 1.93580 -0.00006 -0.00002 -0.00031 -0.00033 1.93547 - A13 1.87932 -0.00000 -0.00004 0.00008 0.00004 1.87937 - A14 1.87932 -0.00000 -0.00004 0.00008 0.00004 1.87937 - A15 1.87527 0.00004 -0.00000 0.00016 0.00016 1.87543 - A16 1.87756 0.00006 0.00005 0.00026 0.00031 1.87786 - D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 - D2 -0.96436 -0.00002 0.00001 -0.00017 -0.00016 -0.96452 - D3 0.96436 0.00002 -0.00001 0.00017 0.00016 0.96452 - D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D5 2.17723 -0.00002 0.00001 -0.00017 -0.00016 2.17707 - D6 -2.17723 0.00002 -0.00001 0.00017 0.00016 -2.17707 - D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 - D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 - D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 - D10 2.10039 0.00001 0.00001 0.00010 0.00011 2.10050 - D11 -2.10039 -0.00001 -0.00001 -0.00010 -0.00011 -2.10050 - D12 -2.12164 -0.00001 0.00001 -0.00016 -0.00015 -2.12179 - D13 -0.02126 -0.00001 0.00002 -0.00006 -0.00004 -0.02129 - D14 2.06116 -0.00002 -0.00000 -0.00026 -0.00026 2.06090 - D15 2.12164 0.00001 -0.00001 0.00016 0.00015 2.12179 - D16 -2.06116 0.00002 0.00000 0.00026 0.00026 -2.06090 - D17 0.02126 0.00001 -0.00002 0.00006 0.00004 0.02129 - Item Value Threshold Converged? - Maximum Force 0.000504 0.000450 NO - RMS Force 0.000097 0.000300 YES - Maximum Displacement 0.000776 0.001800 YES - RMS Displacement 0.000291 0.001200 YES - Predicted change in Energy=-3.567547D-07 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.055382 -0.099410 0.000000 - 2 6 0 -1.457797 -0.079644 0.000000 - 3 6 0 -2.166823 1.285747 0.000000 - 4 8 0 0.689957 -1.104993 0.000000 - 5 8 0 0.636934 1.095514 0.000000 - 6 1 0 -1.745801 -0.672841 -0.860856 - 7 1 0 -1.745801 -0.672841 0.860856 - 8 1 0 -1.464947 2.107092 0.000000 - 9 1 0 -2.798970 1.393008 -0.873730 - 10 1 0 -2.798970 1.393008 0.873730 - 11 1 0 1.579337 0.957059 0.000000 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.513308 0.000000 - 3 C 2.618560 1.538510 0.000000 - 4 O 1.189068 2.379955 3.725162 0.000000 - 5 O 1.328926 2.401852 2.810203 2.201146 0.000000 - 6 H 2.077055 1.084390 2.180458 2.619303 3.089592 - 7 H 2.077055 1.084390 2.180458 2.619303 3.089592 - 8 H 2.679562 2.186748 1.080387 3.867959 2.332637 - 9 H 3.337371 2.175053 1.083753 4.379045 3.557716 - 10 H 3.337371 2.175053 1.083753 4.379045 3.557716 - 11 H 1.854337 3.209196 3.760552 2.245675 0.952520 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.721712 0.000000 - 8 H 2.923692 2.923692 0.000000 - 9 H 2.318849 2.895805 1.747266 0.000000 - 10 H 2.895805 2.318849 1.747266 1.747460 0.000000 - 11 H 3.801867 3.801867 3.254265 4.485870 4.485870 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group CS[SG(C3H2O2),X(H4)] - Deg. of freedom 17 - Full point group CS NOp 2 - Largest Abelian subgroup CS NOp 2 - Largest concise Abelian subgroup CS NOp 2 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.000000 -0.666122 0.000000 - 2 6 0 0.838113 0.593904 0.000000 - 3 6 0 0.111575 1.950059 0.000000 - 4 8 0 0.471617 -1.757663 0.000000 - 5 8 0 -1.314579 -0.471371 0.000000 - 6 1 0 1.490317 0.496650 0.860856 - 7 1 0 1.490317 0.496650 -0.860856 - 8 1 0 -0.962620 1.834560 0.000000 - 9 1 0 0.379996 2.532352 0.873730 - 10 1 0 0.379996 2.532352 -0.873730 - 11 1 0 -1.732443 -1.327341 0.000000 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0140661 3.8796051 2.8933776 - Standard basis: 6-31G(d) (6D, 7F) - There are 63 symmetry adapted cartesian basis functions of A' symmetry. - There are 24 symmetry adapted cartesian basis functions of A" symmetry. - There are 63 symmetry adapted basis functions of A' symmetry. - There are 24 symmetry adapted basis functions of A" symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.4435567879 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.77D-03 NBF= 63 24 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 63 24 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 0.000000 0.000000 0.000004 Ang= 0.00 deg. - Initial guess orbital symmetries: - Alpha Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') - (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') - Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') - (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") - (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') - (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") - (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") - (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') - (A') (A') (A') (A') (A') (A') (A') - Beta Orbitals: - Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') - (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') - Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') - (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") - (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') - (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") - (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") - (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') - (A') (A') (A') (A') (A') (A') (A') - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11490485. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.838410009 A.U. after 8 cycles - NFock= 8 Conv=0.61D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000003917 0.000008085 -0.000000000 - 2 6 0.000033357 -0.000043755 0.000000000 - 3 6 -0.000032618 0.000055866 0.000000000 - 4 8 0.000008059 -0.000001577 0.000000000 - 5 8 -0.000020898 -0.000007987 0.000000000 - 6 1 0.000000265 0.000014901 0.000008357 - 7 1 0.000000265 0.000014901 -0.000008357 - 8 1 -0.000015482 -0.000021004 -0.000000000 - 9 1 0.000009310 -0.000004993 0.000013066 - 10 1 0.000009310 -0.000004993 -0.000013066 - 11 1 0.000012349 -0.000009444 -0.000000000 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000055866 RMS 0.000017348 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000035663 RMS 0.000010965 - Search for a local minimum. - Step number 8 out of a maximum of 53 on scan point 1 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 2 3 4 5 6 - 7 8 - DE= -3.56D-07 DEPred=-3.57D-07 R= 9.99D-01 - Trust test= 9.99D-01 RLast= 1.49D-03 DXMaxT set to 8.31D-01 - ITU= 0 1 1 1 1 0 1 0 - Eigenvalues --- 0.00894 0.01693 0.02089 0.03473 0.05875 - Eigenvalues --- 0.06569 0.06698 0.10687 0.12685 0.15788 - Eigenvalues --- 0.16000 0.16537 0.16681 0.21877 0.26133 - Eigenvalues --- 0.29493 0.40110 0.41175 0.45947 0.47690 - Eigenvalues --- 0.47691 0.47695 0.47841 0.48997 0.55699 - Eigenvalues --- 1.121371000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 - RFO step: Lambda=-1.36678415D-08. - DidBck=F Rises=F RFO-DIIS coefs: 1.05178 -0.04528 -0.00650 - Iteration 1 RMS(Cart)= 0.00010209 RMS(Int)= 0.00000001 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 - ClnCor: largest displacement from symmetrization is 4.70D-12 for atom 10. - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85974 -0.00000 -0.00001 -0.00002 -0.00003 2.85971 - R2 2.24701 0.00001 -0.00004 0.00004 -0.00000 2.24701 - R3 2.51131 -0.00002 0.00002 -0.00005 -0.00003 2.51127 - R4 2.90736 0.00004 0.00002 0.00006 0.00008 2.90745 - R5 2.04920 -0.00001 0.00001 -0.00004 -0.00003 2.04917 - R6 2.04920 -0.00001 0.00001 -0.00004 -0.00003 2.04917 - R7 2.04164 -0.00003 0.00000 -0.00006 -0.00006 2.04158 - R8 2.04800 -0.00002 0.00001 -0.00004 -0.00004 2.04796 - R9 2.04800 -0.00002 0.00001 -0.00004 -0.00004 2.04796 - R10 1.80000 0.00001 -0.00000 0.00003 0.00003 1.80003 - A1 2.14680 0.00000 0.00001 0.00000 0.00001 2.14681 - A2 2.01067 0.00000 -0.00001 0.00002 0.00001 2.01068 - A3 2.12571 -0.00001 0.00000 -0.00002 -0.00002 2.12570 - A4 2.06281 0.00003 -0.00000 0.00012 0.00011 2.06293 - A5 1.83219 -0.00001 0.00002 -0.00001 0.00001 1.83220 - A6 1.83219 -0.00001 0.00002 -0.00001 0.00001 1.83220 - A7 1.94237 -0.00001 -0.00002 -0.00007 -0.00009 1.94228 - A8 1.94237 -0.00001 -0.00002 -0.00007 -0.00009 1.94228 - A9 1.83427 0.00001 0.00000 0.00004 0.00005 1.83431 - A10 1.95551 -0.00000 0.00001 0.00000 0.00001 1.95552 - A11 1.93547 -0.00000 -0.00001 -0.00001 -0.00003 1.93544 - A12 1.93547 -0.00000 -0.00001 -0.00001 -0.00003 1.93544 - A13 1.87937 0.00000 0.00001 0.00001 0.00002 1.87939 - A14 1.87937 0.00000 0.00001 0.00001 0.00002 1.87939 - A15 1.87543 0.00000 0.00001 0.00000 0.00001 1.87544 - A16 1.87786 -0.00001 0.00001 -0.00010 -0.00010 1.87777 - D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 - D2 -0.96452 -0.00000 -0.00001 -0.00002 -0.00003 -0.96455 - D3 0.96452 0.00000 0.00001 0.00002 0.00003 0.96455 - D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 - D5 2.17707 -0.00000 -0.00001 -0.00002 -0.00003 2.17704 - D6 -2.17707 0.00000 0.00001 0.00002 0.00003 -2.17704 - D7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 - D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 - D10 2.10050 0.00000 0.00000 0.00001 0.00001 2.10051 - D11 -2.10050 -0.00000 -0.00000 -0.00001 -0.00001 -2.10051 - D12 -2.12179 -0.00000 -0.00001 -0.00002 -0.00003 -2.12182 - D13 -0.02129 -0.00000 -0.00001 -0.00001 -0.00001 -0.02130 - D14 2.06090 -0.00000 -0.00001 -0.00002 -0.00004 2.06086 - D15 2.12179 0.00000 0.00001 0.00002 0.00003 2.12182 - D16 -2.06090 0.00000 0.00001 0.00002 0.00004 -2.06086 - D17 0.02129 0.00000 0.00001 0.00001 0.00001 0.02130 - Item Value Threshold Converged? - Maximum Force 0.000036 0.000450 YES - RMS Force 0.000011 0.000300 YES - Maximum Displacement 0.000319 0.001800 YES - RMS Displacement 0.000102 0.001200 YES - Predicted change in Energy=-7.963301D-09 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5133 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1891 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.3289 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5385 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0844 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0844 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.0804 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0838 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0838 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9525 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 123.0024 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 115.2031 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 121.7944 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 118.1905 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 104.9766 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 104.9766 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 111.2895 -DE/DX = 0.0 ! - ! A8 A(3,2,7) 111.2895 -DE/DX = 0.0 ! - ! A9 A(6,2,7) 105.0958 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 112.0425 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.8945 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 110.8945 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 107.6798 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 107.6798 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 107.4542 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 107.5936 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! - ! D2 D(4,1,2,6) -55.263 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) 55.263 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! - ! D5 D(5,1,2,6) 124.737 -DE/DX = 0.0 ! - ! D6 D(5,1,2,7) -124.737 -DE/DX = 0.0 ! - ! D7 D(2,1,5,11) 180.0 -DE/DX = 0.0 ! - ! D8 D(4,1,5,11) 0.0 -DE/DX = 0.0 ! - ! D9 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! - ! D10 D(1,2,3,9) 120.3497 -DE/DX = 0.0 ! - ! D11 D(1,2,3,10) -120.3497 -DE/DX = 0.0 ! - ! D12 D(6,2,3,8) -121.5696 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) -1.2199 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 118.0806 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) 121.5696 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -118.0806 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 1.2199 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02205871 RMS(Int)= 0.02015299 - Iteration 2 RMS(Cart)= 0.00052304 RMS(Int)= 0.02014939 - Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.02014939 - Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.02014939 - Iteration 1 RMS(Cart)= 0.01264696 RMS(Int)= 0.01154917 - Iteration 2 RMS(Cart)= 0.00725647 RMS(Int)= 0.01288348 - Iteration 3 RMS(Cart)= 0.00416227 RMS(Int)= 0.01463249 - Iteration 4 RMS(Cart)= 0.00238710 RMS(Int)= 0.01585495 - Iteration 5 RMS(Cart)= 0.00136892 RMS(Int)= 0.01661116 - Iteration 6 RMS(Cart)= 0.00078500 RMS(Int)= 0.01706031 - Iteration 7 RMS(Cart)= 0.00045014 RMS(Int)= 0.01732252 - Iteration 8 RMS(Cart)= 0.00025812 RMS(Int)= 0.01747434 - Iteration 9 RMS(Cart)= 0.00014801 RMS(Int)= 0.01756186 - Iteration 10 RMS(Cart)= 0.00008487 RMS(Int)= 0.01761219 - Iteration 11 RMS(Cart)= 0.00004867 RMS(Int)= 0.01764110 - Iteration 12 RMS(Cart)= 0.00002791 RMS(Int)= 0.01765770 - Iteration 13 RMS(Cart)= 0.00001600 RMS(Int)= 0.01766722 - Iteration 14 RMS(Cart)= 0.00000918 RMS(Int)= 0.01767268 - Iteration 15 RMS(Cart)= 0.00000526 RMS(Int)= 0.01767581 - Iteration 16 RMS(Cart)= 0.00000302 RMS(Int)= 0.01767761 - Iteration 17 RMS(Cart)= 0.00000173 RMS(Int)= 0.01767864 - Iteration 18 RMS(Cart)= 0.00000099 RMS(Int)= 0.01767923 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.054741 -0.096645 -0.041418 - 2 6 0 -1.456921 -0.078319 0.029603 - 3 6 0 -2.167947 1.285431 -0.014587 - 4 8 0 0.689393 -1.101292 -0.085660 - 5 8 0 0.638765 1.092110 0.072308 - 6 1 0 -1.787408 -0.649048 -0.831279 - 7 1 0 -1.701241 -0.693472 0.888658 - 8 1 0 -1.467440 2.106729 -0.060638 - 9 1 0 -2.815199 1.355900 -0.881030 - 10 1 0 -2.785124 1.428143 0.864810 - 11 1 0 1.580882 0.952163 0.059234 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.513441 0.000000 - 3 C 2.617479 1.538611 0.000000 - 4 O 1.189140 2.380425 3.723692 0.000000 - 5 O 1.329345 2.400756 2.814703 2.199666 0.000000 - 6 H 2.079073 1.084468 2.134012 2.625836 3.120003 - 7 H 2.074782 1.084473 2.224798 2.613569 3.054564 - 8 H 2.678108 2.186936 1.080445 3.865740 2.341628 - 9 H 3.324364 2.175122 1.083801 4.353455 3.592813 - 10 H 3.348293 2.175114 1.083796 4.401556 3.530438 - 11 H 1.854517 3.207962 3.764337 2.243306 0.952544 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.722667 0.000000 - 8 H 2.879336 2.965966 0.000000 - 9 H 2.253586 2.927905 1.747353 0.000000 - 10 H 2.861272 2.382566 1.747348 1.747593 0.000000 - 11 H 3.834353 3.764093 3.261848 4.513605 4.465145 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Omega: Change in point group or standard orientation. - - Old FWG=CS [SG(C3H2O2),X(H4)] - New FWG=C01 [X(C3H6O2)] - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.657613 -0.096799 0.025864 - 2 6 0 0.709831 -0.739357 -0.062009 - 3 6 0 1.946050 0.171686 0.033319 - 4 8 0 -1.668613 -0.722795 0.033655 - 5 8 0 -0.660798 1.231409 -0.029016 - 6 1 0 0.749462 -1.434753 0.769209 - 7 1 0 0.667320 -1.360586 -0.949899 - 8 1 0 1.675800 1.213903 0.123381 - 9 1 0 2.551282 -0.087005 0.894363 - 10 1 0 2.570896 0.068492 -0.846187 - 11 1 0 -1.569073 1.517857 -0.011017 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0127793 3.8762230 2.8951714 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.4371741679 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.82D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.756932 -0.004512 -0.004838 0.653460 Ang= -81.61 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522761. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.837111624 A.U. after 12 cycles - NFock= 12 Conv=0.70D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000820693 -0.000837984 0.016345522 - 2 6 -0.000316688 -0.000102929 -0.016861548 - 3 6 -0.000095846 0.000583504 0.007039398 - 4 8 -0.000319114 -0.000069020 -0.006134543 - 5 8 -0.000323941 0.000701156 -0.004713868 - 6 1 0.002248560 -0.004989964 0.001698806 - 7 1 -0.002094817 0.004577417 0.001681316 - 8 1 0.000061676 -0.000003126 0.000430193 - 9 1 0.000289698 -0.000711252 0.000265484 - 10 1 -0.000231721 0.000860499 0.000070675 - 11 1 -0.000038499 -0.000008301 0.000178566 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.016861548 RMS 0.004690819 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006364390 RMS 0.002146257 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 2 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00912 0.01693 0.02089 0.03463 0.05893 - Eigenvalues --- 0.06569 0.06698 0.10672 0.12693 0.15788 - Eigenvalues --- 0.16000 0.16537 0.16681 0.21863 0.26087 - Eigenvalues --- 0.29480 0.40096 0.41155 0.45946 0.47690 - Eigenvalues --- 0.47691 0.47695 0.47840 0.48989 0.55699 - Eigenvalues --- 1.121371000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-3.70707352D-03 EMin= 9.12471539D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.04693007 RMS(Int)= 0.01651873 - Iteration 2 RMS(Cart)= 0.01331657 RMS(Int)= 0.00206586 - Iteration 3 RMS(Cart)= 0.00032122 RMS(Int)= 0.00204507 - Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00204507 - Iteration 1 RMS(Cart)= 0.00002780 RMS(Int)= 0.00002516 - Iteration 2 RMS(Cart)= 0.00001594 RMS(Int)= 0.00002807 - Iteration 3 RMS(Cart)= 0.00000913 RMS(Int)= 0.00003188 - Iteration 4 RMS(Cart)= 0.00000524 RMS(Int)= 0.00003454 - Iteration 5 RMS(Cart)= 0.00000300 RMS(Int)= 0.00003619 - Iteration 6 RMS(Cart)= 0.00000172 RMS(Int)= 0.00003717 - Iteration 7 RMS(Cart)= 0.00000099 RMS(Int)= 0.00003774 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85999 -0.00012 0.00000 0.00004 0.00004 2.86003 - R2 2.24715 0.00012 0.00000 -0.00003 -0.00003 2.24712 - R3 2.51210 0.00007 0.00000 0.00019 0.00019 2.51229 - R4 2.90755 0.00041 0.00000 0.00080 0.00080 2.90835 - R5 2.04935 0.00059 0.00000 0.00131 0.00131 2.05065 - R6 2.04936 -0.00079 0.00000 -0.00157 -0.00157 2.04778 - R7 2.04175 0.00002 0.00000 0.00001 0.00001 2.04175 - R8 2.04809 -0.00043 0.00000 -0.00085 -0.00085 2.04724 - R9 2.04808 0.00030 0.00000 0.00068 0.00068 2.04875 - R10 1.80005 -0.00004 0.00000 -0.00000 -0.00000 1.80004 - A1 2.14725 -0.00001 0.00000 0.00653 -0.00116 2.14609 - A2 2.00862 -0.00010 0.00000 0.00652 -0.00117 2.00745 - A3 2.12258 0.00061 0.00000 0.00789 0.00014 2.12273 - A4 2.06118 0.00010 0.00000 0.00041 -0.00000 2.06118 - A5 1.83461 -0.00258 0.00000 -0.00693 -0.00735 1.82726 - A6 1.82898 0.00270 0.00000 0.00749 0.00704 1.83603 - A7 1.87846 0.00603 0.00000 0.04509 0.04532 1.92379 - A8 2.00580 -0.00587 0.00000 -0.04266 -0.04261 1.96319 - A9 1.83552 -0.00033 0.00000 -0.00163 -0.00113 1.83439 - A10 1.95559 -0.00012 0.00000 -0.00095 -0.00096 1.95463 - A11 1.93539 -0.00108 0.00000 -0.00680 -0.00679 1.92860 - A12 1.93539 0.00130 0.00000 0.00806 0.00807 1.94346 - A13 1.87937 0.00058 0.00000 0.00321 0.00321 1.88258 - A14 1.87937 -0.00061 0.00000 -0.00339 -0.00339 1.87597 - A15 1.87552 -0.00008 0.00000 -0.00015 -0.00013 1.87539 - A16 1.87755 0.00001 0.00000 0.00067 0.00067 1.87822 - D1 -3.07000 -0.00089 0.00000 0.22773 0.22739 -2.84262 - D2 -0.97584 0.00497 0.00000 0.28089 0.28058 -0.69526 - D3 0.95428 0.00466 0.00000 0.27933 0.27921 1.23349 - D4 0.17453 -0.00636 0.00000 0.00000 0.00001 0.17454 - D5 2.26869 -0.00050 0.00000 0.05316 0.05320 2.32189 - D6 -2.08437 -0.00081 0.00000 0.05160 0.05183 -2.03254 - D7 3.09092 0.00252 0.00000 0.10463 0.10455 -3.08772 - D8 0.05067 -0.00283 0.00000 -0.11948 -0.11940 -0.06873 - D9 -0.03424 0.00105 0.00000 0.01925 0.01928 -0.01496 - D10 2.06626 0.00096 0.00000 0.01799 0.01803 2.08429 - D11 -2.13473 0.00101 0.00000 0.01864 0.01866 -2.11607 - D12 -2.10547 -0.00036 0.00000 -0.00722 -0.00751 -2.11298 - D13 -0.00497 -0.00045 0.00000 -0.00848 -0.00876 -0.01373 - D14 2.07722 -0.00040 0.00000 -0.00783 -0.00813 2.06909 - D15 2.13972 -0.00058 0.00000 -0.01069 -0.01043 2.12929 - D16 -2.04297 -0.00067 0.00000 -0.01195 -0.01168 -2.05464 - D17 0.03923 -0.00062 0.00000 -0.01130 -0.01105 0.02818 - Item Value Threshold Converged? - Maximum Force 0.004548 0.000450 NO - RMS Force 0.001567 0.000300 NO - Maximum Displacement 0.287465 0.001800 NO - RMS Displacement 0.059065 0.001200 NO - Predicted change in Energy=-2.321347D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.054789 -0.103081 0.012434 - 2 6 0 -1.458210 -0.081204 0.042835 - 3 6 0 -2.164822 1.284467 -0.022463 - 4 8 0 0.682793 -1.081356 -0.237780 - 5 8 0 0.636951 1.085282 0.140151 - 6 1 0 -1.759366 -0.699914 -0.796257 - 7 1 0 -1.732833 -0.648124 0.924571 - 8 1 0 -1.460623 2.102512 -0.070174 - 9 1 0 -2.800190 1.341425 -0.898083 - 10 1 0 -2.793125 1.445757 0.846218 - 11 1 0 1.577135 0.955936 0.058549 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.513462 0.000000 - 3 C 2.617858 1.539032 0.000000 - 4 O 1.189124 2.379693 3.708421 0.000000 - 5 O 1.329448 2.399970 2.813548 2.199830 0.000000 - 6 H 2.073969 1.085160 2.168160 2.534074 3.131472 - 7 H 2.079582 1.083640 2.195084 2.715511 3.039060 - 8 H 2.677301 2.186639 1.080449 3.841788 2.340686 - 9 H 3.326642 2.170279 1.083350 4.293837 3.599650 - 10 H 3.347344 2.181521 1.084153 4.432083 3.520497 - 11 H 1.855043 3.207682 3.757225 2.244598 0.952542 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.721812 0.000000 - 8 H 2.910332 2.937620 0.000000 - 9 H 2.293632 2.901659 1.749036 0.000000 - 10 H 2.893145 2.348339 1.745470 1.747433 0.000000 - 11 H 3.821619 3.778743 3.249489 4.497191 4.467608 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.660309 -0.099119 -0.055327 - 2 6 0 0.712123 -0.734689 -0.110559 - 3 6 0 1.939603 0.172916 0.084806 - 4 8 0 -1.658024 -0.726621 0.102228 - 5 8 0 -0.664349 1.230298 -0.047220 - 6 1 0 0.689707 -1.504970 0.653466 - 7 1 0 0.739043 -1.271187 -1.051687 - 8 1 0 1.659652 1.206215 0.230722 - 9 1 0 2.510510 -0.142064 0.949965 - 10 1 0 2.600889 0.132652 -0.773370 - 11 1 0 -1.569319 1.515285 0.037321 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.9380783 3.8869982 2.9092942 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.4796049341 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.83D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999964 -0.008070 0.002297 -0.001293 Ang= -0.97 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522805. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.837124360 A.U. after 13 cycles - NFock= 13 Conv=0.34D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.001056146 0.004427660 -0.024028680 - 2 6 -0.000090279 -0.002201400 0.000849398 - 3 6 0.000345037 0.000336437 0.003246169 - 4 8 0.000965229 -0.002123655 0.009219355 - 5 8 0.000488206 -0.000781132 0.007457481 - 6 1 0.001982732 -0.000530473 0.001783170 - 7 1 -0.002678918 0.001156610 0.001871682 - 8 1 -0.000063020 -0.000010985 -0.000203091 - 9 1 -0.000008899 0.000042248 -0.000109286 - 10 1 0.000171824 -0.000306235 -0.000083402 - 11 1 -0.000055764 -0.000009076 -0.000002796 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.024028680 RMS 0.004864671 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006071777 RMS 0.002137147 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 2 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 2 - DE= -1.27D-05 DEPred=-2.32D-03 R= 5.49D-03 - Trust test= 5.49D-03 RLast= 4.95D-01 DXMaxT set to 4.15D-01 - ITU= -1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.01691 0.02088 0.02131 0.04422 0.05876 - Eigenvalues --- 0.06565 0.06699 0.10656 0.11235 0.15789 - Eigenvalues --- 0.15997 0.16538 0.16681 0.21897 0.26077 - Eigenvalues --- 0.29475 0.40096 0.41151 0.45945 0.47689 - Eigenvalues --- 0.47691 0.47810 0.47845 0.48986 0.55699 - Eigenvalues --- 1.121351000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.28561201D-03 EMin= 1.69106222D-02 - Quartic linear search produced a step of -0.49858. - Iteration 1 RMS(Cart)= 0.03566017 RMS(Int)= 0.00194750 - Iteration 2 RMS(Cart)= 0.00258394 RMS(Int)= 0.00016478 - Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00016477 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016477 - Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000097 - Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000108 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.86003 0.00047 -0.00002 0.00059 0.00057 2.86060 - R2 2.24712 0.00032 0.00001 0.00014 0.00016 2.24728 - R3 2.51229 0.00020 -0.00010 0.00034 0.00024 2.51253 - R4 2.90835 -0.00027 -0.00040 0.00062 0.00022 2.90857 - R5 2.05065 -0.00163 -0.00065 -0.00046 -0.00112 2.04954 - R6 2.04778 0.00160 0.00078 0.00022 0.00100 2.04879 - R7 2.04175 -0.00004 -0.00000 -0.00001 -0.00002 2.04174 - R8 2.04724 0.00010 0.00042 -0.00068 -0.00025 2.04698 - R9 2.04875 -0.00021 -0.00034 0.00042 0.00008 2.04883 - R10 1.80004 -0.00005 0.00000 -0.00003 -0.00003 1.80002 - A1 2.14609 0.00092 0.00058 0.00197 0.00297 2.14906 - A2 2.00745 0.00017 0.00058 0.00076 0.00177 2.00922 - A3 2.12273 -0.00011 -0.00007 0.00150 0.00186 2.12458 - A4 2.06118 -0.00082 0.00000 -0.00192 -0.00225 2.05892 - A5 1.82726 -0.00141 0.00366 -0.00372 -0.00033 1.82693 - A6 1.83603 0.00263 -0.00351 0.00719 0.00330 1.83932 - A7 1.92379 0.00287 -0.02260 0.06724 0.04468 1.96846 - A8 1.96319 -0.00312 0.02124 -0.06633 -0.04509 1.91810 - A9 1.83439 -0.00000 0.00056 -0.00048 0.00038 1.83477 - A10 1.95463 0.00014 0.00048 -0.00029 0.00019 1.95482 - A11 1.92860 0.00005 0.00339 -0.00621 -0.00282 1.92578 - A12 1.94346 -0.00041 -0.00402 0.00631 0.00228 1.94574 - A13 1.88258 -0.00011 -0.00160 0.00249 0.00090 1.88347 - A14 1.87597 0.00019 0.00169 -0.00246 -0.00077 1.87521 - A15 1.87539 0.00015 0.00007 0.00019 0.00025 1.87564 - A16 1.87822 -0.00003 -0.00033 0.00030 -0.00003 1.87819 - D1 -2.84262 -0.00607 -0.11337 -0.03792 -0.15130 -2.99392 - D2 -0.69526 -0.00399 -0.13989 0.04601 -0.09392 -0.78918 - D3 1.23349 -0.00354 -0.13921 0.04679 -0.09237 1.14112 - D4 0.17454 0.00273 -0.00000 0.00000 -0.00001 0.17453 - D5 2.32189 0.00481 -0.02653 0.08393 0.05737 2.37927 - D6 -2.03254 0.00527 -0.02584 0.08470 0.05892 -1.97362 - D7 -3.08772 -0.00437 -0.05212 -0.02570 -0.07783 3.11764 - D8 -0.06873 0.00438 0.05953 0.01169 0.07122 0.00249 - D9 -0.01496 -0.00006 -0.00961 0.03471 0.02506 0.01010 - D10 2.08429 -0.00008 -0.00899 0.03342 0.02440 2.10869 - D11 -2.11607 -0.00012 -0.00930 0.03366 0.02432 -2.09175 - D12 -2.11298 0.00006 0.00374 -0.01481 -0.01123 -2.12421 - D13 -0.01373 0.00004 0.00437 -0.01610 -0.01189 -0.02562 - D14 2.06909 0.00000 0.00405 -0.01586 -0.01197 2.05713 - D15 2.12929 0.00014 0.00520 -0.01666 -0.01126 2.11803 - D16 -2.05464 0.00012 0.00582 -0.01794 -0.01193 -2.06657 - D17 0.02818 0.00008 0.00551 -0.01771 -0.01201 0.01618 - Item Value Threshold Converged? - Maximum Force 0.007192 0.000450 NO - RMS Force 0.002064 0.000300 NO - Maximum Displacement 0.123181 0.001800 NO - RMS Displacement 0.035558 0.001200 NO - Predicted change in Energy=-1.577589D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.054434 -0.097000 -0.038985 - 2 6 0 -1.458612 -0.080884 0.004816 - 3 6 0 -2.166880 1.285433 -0.017895 - 4 8 0 0.690252 -1.093040 -0.172596 - 5 8 0 0.636226 1.088504 0.115505 - 6 1 0 -1.764021 -0.725927 -0.811844 - 7 1 0 -1.726033 -0.620214 0.906501 - 8 1 0 -1.464596 2.104536 -0.074644 - 9 1 0 -2.827394 1.352933 -0.873769 - 10 1 0 -2.769546 1.435075 0.870856 - 11 1 0 1.578672 0.952285 0.092055 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.513766 0.000000 - 3 C 2.616448 1.539149 0.000000 - 4 O 1.189207 2.381923 3.720789 0.000000 - 5 O 1.329575 2.401680 2.813180 2.201149 0.000000 - 6 H 2.073557 1.084569 2.199595 2.562591 3.148543 - 7 H 2.082729 1.084171 2.163410 2.688206 3.020870 - 8 H 2.674973 2.186872 1.080441 3.857131 2.341353 - 9 H 3.332282 2.168250 1.083216 4.341459 3.611821 - 10 H 3.339151 2.183278 1.084195 4.410257 3.505703 - 11 H 1.855120 3.209384 3.761946 2.245592 0.952528 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.722013 0.000000 - 8 H 2.940177 2.907792 0.000000 - 9 H 2.335863 2.876746 1.749493 0.000000 - 10 H 2.917617 2.305299 1.745005 1.747516 0.000000 - 11 H 3.847990 3.749286 3.258367 4.528438 4.443717 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.657984 -0.097416 0.000165 - 2 6 0 0.710543 -0.740163 -0.073971 - 3 6 0 1.944032 0.171057 0.057036 - 4 8 0 -1.667731 -0.723058 0.056706 - 5 8 0 -0.659935 1.231710 -0.034326 - 6 1 0 0.686533 -1.524727 0.674476 - 7 1 0 0.733858 -1.258138 -1.026118 - 8 1 0 1.669282 1.205828 0.202339 - 9 1 0 2.549909 -0.134543 0.901358 - 10 1 0 2.569615 0.122005 -0.827112 - 11 1 0 -1.567423 1.519489 -0.003358 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.9866738 3.8787233 2.8975410 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.4144539395 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.78D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999999 -0.000242 -0.000807 0.001254 Ang= -0.17 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522747. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.838390653 A.U. after 12 cycles - NFock= 12 Conv=0.67D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000345284 -0.000340839 0.002353201 - 2 6 0.000670987 0.000206889 0.001554271 - 3 6 -0.000135775 -0.000251238 -0.002878366 - 4 8 -0.000408248 0.000308873 -0.000870052 - 5 8 -0.000462048 -0.000141395 -0.000119515 - 6 1 -0.001569076 0.002127805 0.000220399 - 7 1 0.001636218 -0.001766910 0.000584922 - 8 1 -0.000031957 -0.000019383 -0.000427239 - 9 1 -0.000501433 0.001013835 -0.000226965 - 10 1 0.000513518 -0.001088327 -0.000151606 - 11 1 -0.000057470 -0.000049310 -0.000039051 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002878366 RMS 0.001022292 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002889284 RMS 0.000966392 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 2 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.27D-03 DEPred=-1.58D-03 R= 8.03D-01 - TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 6.9853D-01 7.6399D-01 - Trust test= 8.03D-01 RLast= 2.55D-01 DXMaxT set to 6.99D-01 - ITU= 1 -1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.01692 0.02085 0.02244 0.04567 0.05879 - Eigenvalues --- 0.06568 0.06707 0.10682 0.14198 0.15789 - Eigenvalues --- 0.16537 0.16681 0.17257 0.21943 0.26136 - Eigenvalues --- 0.29498 0.40117 0.41216 0.45945 0.47689 - Eigenvalues --- 0.47703 0.47839 0.47859 0.48993 0.55708 - Eigenvalues --- 1.121551000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.29769694D-04 EMin= 1.69235520D-02 - Quartic linear search produced a step of -0.15962. - Iteration 1 RMS(Cart)= 0.00705596 RMS(Int)= 0.00014877 - Iteration 2 RMS(Cart)= 0.00005523 RMS(Int)= 0.00014020 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014020 - Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000021 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.86060 -0.00062 -0.00009 -0.00104 -0.00113 2.85947 - R2 2.24728 -0.00038 -0.00003 -0.00026 -0.00029 2.24699 - R3 2.51253 -0.00042 -0.00004 -0.00051 -0.00055 2.51198 - R4 2.90857 -0.00018 -0.00004 -0.00028 -0.00031 2.90826 - R5 2.04954 -0.00099 0.00018 -0.00179 -0.00161 2.04793 - R6 2.04879 0.00096 -0.00016 0.00182 0.00166 2.05044 - R7 2.04174 -0.00001 0.00000 -0.00006 -0.00005 2.04168 - R8 2.04698 0.00055 0.00004 0.00085 0.00089 2.04787 - R9 2.04883 -0.00056 -0.00001 -0.00087 -0.00088 2.04795 - R10 1.80002 -0.00005 0.00000 0.00002 0.00002 1.80004 - A1 2.14906 -0.00005 -0.00047 -0.00001 0.00004 2.14910 - A2 2.00922 -0.00038 -0.00028 -0.00090 -0.00065 2.00857 - A3 2.12458 0.00044 -0.00030 0.00058 0.00082 2.12540 - A4 2.05892 0.00029 0.00036 0.00082 0.00123 2.06015 - A5 1.82693 0.00194 0.00005 0.00883 0.00893 1.83585 - A6 1.83932 -0.00207 -0.00053 -0.00839 -0.00886 1.83046 - A7 1.96846 -0.00289 -0.00713 -0.01272 -0.01982 1.94864 - A8 1.91810 0.00257 0.00720 0.01043 0.01765 1.93575 - A9 1.83477 0.00013 -0.00006 0.00109 0.00104 1.83581 - A10 1.95482 0.00004 -0.00003 0.00045 0.00041 1.95523 - A11 1.92578 0.00168 0.00045 0.00788 0.00834 1.93412 - A12 1.94574 -0.00176 -0.00036 -0.00863 -0.00899 1.93675 - A13 1.88347 -0.00074 -0.00014 -0.00250 -0.00266 1.88082 - A14 1.87521 0.00076 0.00012 0.00264 0.00275 1.87796 - A15 1.87564 0.00003 -0.00004 0.00017 0.00015 1.87579 - A16 1.87819 -0.00011 0.00001 -0.00030 -0.00029 1.87790 - D1 -2.99392 0.00180 0.02415 -0.01361 0.01054 -2.98338 - D2 -0.78918 -0.00021 0.01499 -0.02254 -0.00754 -0.79672 - D3 1.14112 -0.00010 0.01475 -0.02108 -0.00634 1.13478 - D4 0.17453 0.00127 0.00000 0.00000 0.00000 0.17453 - D5 2.37927 -0.00074 -0.00916 -0.00893 -0.01808 2.36119 - D6 -1.97362 -0.00062 -0.00940 -0.00747 -0.01688 -1.99050 - D7 3.11764 0.00028 0.01242 -0.00548 0.00694 3.12458 - D8 0.00249 -0.00023 -0.01137 0.00793 -0.00343 -0.00094 - D9 0.01010 0.00016 -0.00400 0.00094 -0.00306 0.00704 - D10 2.10869 0.00039 -0.00389 0.00346 -0.00043 2.10826 - D11 -2.09175 0.00039 -0.00388 0.00329 -0.00060 -2.09235 - D12 -2.12421 -0.00023 0.00179 -0.00078 0.00102 -2.12318 - D13 -0.02562 0.00001 0.00190 0.00174 0.00365 -0.02197 - D14 2.05713 0.00000 0.00191 0.00157 0.00348 2.06061 - D15 2.11803 -0.00029 0.00180 -0.00110 0.00069 2.11872 - D16 -2.06657 -0.00005 0.00190 0.00142 0.00332 -2.06325 - D17 0.01618 -0.00005 0.00192 0.00125 0.00315 0.01933 - Item Value Threshold Converged? - Maximum Force 0.002422 0.000450 NO - RMS Force 0.000930 0.000300 NO - Maximum Displacement 0.024800 0.001800 NO - RMS Displacement 0.007057 0.001200 NO - Predicted change in Energy=-1.121812D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.054663 -0.097685 -0.032138 - 2 6 0 -1.457822 -0.080399 0.009837 - 3 6 0 -2.166816 1.285189 -0.021353 - 4 8 0 0.689697 -1.093496 -0.169773 - 5 8 0 0.636109 1.088434 0.116319 - 6 1 0 -1.771890 -0.712803 -0.812275 - 7 1 0 -1.717923 -0.631370 0.907671 - 8 1 0 -1.465210 2.104779 -0.078899 - 9 1 0 -2.828776 1.356000 -0.876438 - 10 1 0 -2.768043 1.430406 0.868536 - 11 1 0 1.578511 0.952645 0.088514 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.513166 0.000000 - 3 C 2.616758 1.538985 0.000000 - 4 O 1.189055 2.381274 3.720192 0.000000 - 5 O 1.329285 2.400428 2.813192 2.201259 0.000000 - 6 H 2.079249 1.083717 2.184833 2.572381 3.147253 - 7 H 2.076083 1.085047 2.176646 2.677887 3.020832 - 8 H 2.676387 2.186991 1.080412 3.857570 2.342351 - 9 H 3.337703 2.174452 1.083687 4.345004 3.614220 - 10 H 3.333758 2.176367 1.083727 4.405012 3.503002 - 11 H 1.854688 3.208223 3.761666 2.245751 0.952541 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.722718 0.000000 - 8 H 2.927570 2.919537 0.000000 - 9 H 2.324021 2.892521 1.748157 0.000000 - 10 H 2.900137 2.314131 1.746364 1.747616 0.000000 - 11 H 3.848419 3.747880 3.258785 4.529681 4.441759 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.658304 -0.097390 -0.003554 - 2 6 0 0.710099 -0.739117 -0.076560 - 3 6 0 1.943942 0.170806 0.058142 - 4 8 0 -1.667175 -0.723432 0.060503 - 5 8 0 -0.659938 1.231509 -0.035504 - 6 1 0 0.700718 -1.514647 0.680346 - 7 1 0 0.719963 -1.267170 -1.024395 - 8 1 0 1.670198 1.206012 0.202030 - 9 1 0 2.554145 -0.130121 0.901630 - 10 1 0 2.564702 0.116220 -0.828504 - 11 1 0 -1.567241 1.519298 0.000738 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.9882600 3.8791997 2.8986585 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.4376415701 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.77D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000790 -0.000423 -0.000049 Ang= 0.10 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522747. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.838504701 A.U. after 11 cycles - NFock= 11 Conv=0.46D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000058231 0.000025638 -0.000670709 - 2 6 0.000118405 0.000030995 0.000039052 - 3 6 0.000019681 -0.000099784 -0.000111765 - 4 8 -0.000092934 0.000030617 -0.000002714 - 5 8 -0.000150143 -0.000121259 0.000405090 - 6 1 0.000039286 0.000269343 0.000227412 - 7 1 0.000024015 -0.000159598 0.000259654 - 8 1 0.000009128 0.000017019 -0.000061363 - 9 1 -0.000035295 -0.000087884 -0.000045053 - 10 1 0.000045359 0.000087314 -0.000078982 - 11 1 -0.000035732 0.000007599 0.000039377 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000670709 RMS 0.000170328 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000456174 RMS 0.000150950 - Search for a local minimum. - Step number 4 out of a maximum of 53 on scan point 2 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - DE= -1.14D-04 DEPred=-1.12D-04 R= 1.02D+00 - TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 1.1748D+00 1.3343D-01 - Trust test= 1.02D+00 RLast= 4.45D-02 DXMaxT set to 6.99D-01 - ITU= 1 1 -1 0 - Eigenvalues --- 0.01694 0.02078 0.02249 0.04572 0.05880 - Eigenvalues --- 0.06609 0.06698 0.10681 0.13517 0.15788 - Eigenvalues --- 0.16526 0.16677 0.18036 0.21886 0.26144 - Eigenvalues --- 0.29490 0.40111 0.40953 0.45945 0.47108 - Eigenvalues --- 0.47690 0.47731 0.47842 0.48992 0.55664 - Eigenvalues --- 1.121271000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 - RFO step: Lambda=-2.35174313D-06. - DidBck=F Rises=F RFO-DIIS coefs: 0.99602 0.00398 - Iteration 1 RMS(Cart)= 0.00140924 RMS(Int)= 0.00000132 - Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000019 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 - Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85947 -0.00021 0.00000 -0.00055 -0.00055 2.85892 - R2 2.24699 -0.00007 0.00000 -0.00009 -0.00009 2.24690 - R3 2.51198 -0.00013 0.00000 -0.00028 -0.00028 2.51171 - R4 2.90826 -0.00009 0.00000 -0.00020 -0.00020 2.90806 - R5 2.04793 -0.00034 0.00001 -0.00074 -0.00074 2.04719 - R6 2.05044 0.00029 -0.00001 0.00066 0.00066 2.05110 - R7 2.04168 0.00002 0.00000 0.00003 0.00003 2.04171 - R8 2.04787 0.00005 -0.00000 0.00013 0.00013 2.04800 - R9 2.04795 -0.00008 0.00000 -0.00018 -0.00017 2.04777 - R10 1.80004 -0.00004 -0.00000 -0.00002 -0.00002 1.80003 - A1 2.14910 0.00004 -0.00000 0.00017 0.00017 2.14927 - A2 2.00857 -0.00022 0.00000 -0.00067 -0.00067 2.00790 - A3 2.12540 0.00018 -0.00000 0.00049 0.00049 2.12589 - A4 2.06015 -0.00001 -0.00000 0.00011 0.00010 2.06025 - A5 1.83585 0.00012 -0.00004 0.00121 0.00118 1.83703 - A6 1.83046 -0.00012 0.00004 -0.00134 -0.00130 1.82916 - A7 1.94864 -0.00025 0.00008 -0.00062 -0.00054 1.94810 - A8 1.93575 0.00024 -0.00007 0.00032 0.00025 1.93600 - A9 1.83581 0.00002 -0.00000 0.00035 0.00034 1.83616 - A10 1.95523 0.00000 -0.00000 0.00010 0.00010 1.95533 - A11 1.93412 -0.00015 -0.00003 -0.00102 -0.00105 1.93306 - A12 1.93675 0.00016 0.00004 0.00102 0.00106 1.93781 - A13 1.88082 0.00004 0.00001 -0.00007 -0.00006 1.88076 - A14 1.87796 -0.00005 -0.00001 0.00000 -0.00001 1.87794 - A15 1.87579 -0.00000 -0.00000 -0.00004 -0.00004 1.87575 - A16 1.87790 0.00001 0.00000 0.00030 0.00030 1.87820 - D1 -2.98338 0.00019 -0.00004 -0.00035 -0.00039 -2.98377 - D2 -0.79672 -0.00005 0.00003 -0.00008 -0.00004 -0.79677 - D3 1.13478 -0.00002 0.00003 0.00026 0.00028 1.13506 - D4 0.17453 0.00046 -0.00000 0.00000 0.00000 0.17453 - D5 2.36119 0.00022 0.00007 0.00028 0.00035 2.36154 - D6 -1.99050 0.00024 0.00007 0.00061 0.00068 -1.98983 - D7 3.12458 -0.00017 -0.00003 -0.00212 -0.00215 3.12243 - D8 -0.00094 0.00010 0.00001 -0.00177 -0.00175 -0.00270 - D9 0.00704 0.00003 0.00001 0.00278 0.00279 0.00983 - D10 2.10826 -0.00002 0.00000 0.00205 0.00205 2.11031 - D11 -2.09235 -0.00002 0.00000 0.00200 0.00200 -2.09035 - D12 -2.12318 0.00009 -0.00000 0.00155 0.00154 -2.12164 - D13 -0.02197 0.00004 -0.00001 0.00082 0.00081 -0.02116 - D14 2.06061 0.00004 -0.00001 0.00077 0.00076 2.06137 - D15 2.11872 0.00006 -0.00000 0.00130 0.00129 2.12001 - D16 -2.06325 0.00001 -0.00001 0.00057 0.00056 -2.06270 - D17 0.01933 0.00001 -0.00001 0.00052 0.00051 0.01983 - Item Value Threshold Converged? - Maximum Force 0.000341 0.000450 YES - RMS Force 0.000108 0.000300 YES - Maximum Displacement 0.004547 0.001800 NO - RMS Displacement 0.001409 0.001200 NO - Predicted change in Energy=-1.176264D-06 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.054554 -0.097912 -0.032650 - 2 6 0 -1.457642 -0.080419 0.009169 - 3 6 0 -2.166511 1.285130 -0.021245 - 4 8 0 0.689604 -1.093635 -0.170429 - 5 8 0 0.635308 1.088276 0.116658 - 6 1 0 -1.772825 -0.712113 -0.812549 - 7 1 0 -1.716615 -0.631686 0.907567 - 8 1 0 -1.465026 2.104685 -0.081001 - 9 1 0 -2.829677 1.354673 -0.875584 - 10 1 0 -2.766506 1.431692 0.869144 - 11 1 0 1.577836 0.953009 0.090920 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.512875 0.000000 - 3 C 2.616498 1.538878 0.000000 - 4 O 1.189007 2.381077 3.719970 0.000000 - 5 O 1.329139 2.399551 2.812110 2.201387 0.000000 - 6 H 2.079614 1.083327 2.184063 2.573215 3.147051 - 7 H 2.075081 1.085395 2.176989 2.676819 3.019164 - 8 H 2.676358 2.186976 1.080427 3.857419 2.341700 - 9 H 3.337563 2.173650 1.083753 4.344743 3.614088 - 10 H 3.333362 2.176962 1.083636 4.404848 3.500930 - 11 H 1.854749 3.207614 3.760721 2.246333 0.952533 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.722912 0.000000 - 8 H 2.926475 2.920324 0.000000 - 9 H 2.322179 2.892085 1.748186 0.000000 - 10 H 2.900240 2.315443 1.746295 1.747569 0.000000 - 11 H 3.849132 3.745875 3.258055 4.530081 4.439379 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.658404 -0.097310 -0.003309 - 2 6 0 0.709604 -0.739168 -0.076534 - 3 6 0 1.943648 0.170330 0.057974 - 4 8 0 -1.667472 -0.722969 0.060499 - 5 8 0 -0.658909 1.231444 -0.035278 - 6 1 0 0.701271 -1.514989 0.679529 - 7 1 0 0.718156 -1.266349 -1.025264 - 8 1 0 1.670315 1.205260 0.204708 - 9 1 0 2.554285 -0.132936 0.900394 - 10 1 0 2.563883 0.117873 -0.829057 - 11 1 0 -1.565957 1.520230 -0.000869 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.9909601 3.8802516 2.8994696 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.4560170976 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.77D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 1.000000 -0.000164 -0.000036 0.000171 Ang= -0.03 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522747. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.838506178 A.U. after 9 cycles - NFock= 9 Conv=0.59D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000020926 0.000065651 -0.000787353 - 2 6 0.000011844 0.000003866 0.000598483 - 3 6 -0.000005346 -0.000037375 -0.000336506 - 4 8 0.000004648 -0.000006912 0.000005774 - 5 8 0.000035526 -0.000050092 0.000478689 - 6 1 0.000052291 0.000061608 0.000048082 - 7 1 -0.000052825 -0.000052233 0.000048030 - 8 1 -0.000001968 0.000004510 -0.000060918 - 9 1 -0.000045862 -0.000015084 0.000012182 - 10 1 0.000046894 0.000022627 0.000001380 - 11 1 -0.000024277 0.000003434 -0.000007844 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000787353 RMS 0.000202780 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000446865 RMS 0.000107238 - Search for a local minimum. - Step number 5 out of a maximum of 53 on scan point 2 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - DE= -1.48D-06 DEPred=-1.18D-06 R= 1.26D+00 - TightC=F SS= 1.41D+00 RLast= 6.20D-03 DXNew= 1.1748D+00 1.8587D-02 - Trust test= 1.26D+00 RLast= 6.20D-03 DXMaxT set to 6.99D-01 - ITU= 1 1 1 -1 0 - Eigenvalues --- 0.01342 0.01808 0.02241 0.04541 0.05901 - Eigenvalues --- 0.06631 0.06699 0.10682 0.14523 0.15781 - Eigenvalues --- 0.16542 0.16746 0.18292 0.21986 0.26138 - Eigenvalues --- 0.29538 0.40128 0.42588 0.44735 0.45948 - Eigenvalues --- 0.47691 0.47730 0.47911 0.48960 0.55922 - Eigenvalues --- 1.123361000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 - RFO step: Lambda=-8.89906146D-07. - DidBck=F Rises=F RFO-DIIS coefs: 1.96979 -0.94499 -0.02480 - Iteration 1 RMS(Cart)= 0.00134387 RMS(Int)= 0.00000153 - Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000068 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 - Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85892 0.00000 -0.00056 0.00041 -0.00016 2.85876 - R2 2.24690 0.00001 -0.00010 0.00007 -0.00003 2.24687 - R3 2.51171 0.00002 -0.00028 0.00023 -0.00005 2.51166 - R4 2.90806 -0.00001 -0.00020 0.00011 -0.00010 2.90796 - R5 2.04719 -0.00009 -0.00075 0.00029 -0.00047 2.04672 - R6 2.05110 0.00008 0.00068 -0.00026 0.00042 2.05152 - R7 2.04171 0.00001 0.00003 -0.00000 0.00002 2.04173 - R8 2.04800 0.00002 0.00014 -0.00005 0.00009 2.04809 - R9 2.04777 -0.00002 -0.00019 0.00007 -0.00012 2.04766 - R10 1.80003 -0.00002 -0.00001 -0.00005 -0.00007 1.79996 - A1 2.14927 0.00001 0.00017 -0.00008 0.00009 2.14936 - A2 2.00790 -0.00002 -0.00066 0.00040 -0.00026 2.00764 - A3 2.12589 0.00000 0.00049 -0.00032 0.00017 2.12606 - A4 2.06025 0.00000 0.00013 -0.00008 0.00005 2.06030 - A5 1.83703 0.00002 0.00136 -0.00070 0.00066 1.83769 - A6 1.82916 -0.00001 -0.00148 0.00083 -0.00066 1.82850 - A7 1.94810 -0.00016 -0.00101 0.00099 -0.00002 1.94809 - A8 1.93600 0.00016 0.00068 -0.00080 -0.00012 1.93588 - A9 1.83616 -0.00000 0.00036 -0.00028 0.00009 1.83624 - A10 1.95533 0.00000 0.00010 -0.00003 0.00007 1.95540 - A11 1.93306 -0.00000 -0.00082 0.00054 -0.00028 1.93279 - A12 1.93781 0.00001 0.00081 -0.00047 0.00033 1.93814 - A13 1.88076 -0.00001 -0.00012 -0.00002 -0.00014 1.88062 - A14 1.87794 -0.00000 0.00006 -0.00001 0.00005 1.87799 - A15 1.87575 -0.00000 -0.00004 -0.00001 -0.00004 1.87570 - A16 1.87820 -0.00000 0.00028 -0.00020 0.00008 1.87828 - D1 -2.98377 0.00018 -0.00012 -0.00008 -0.00020 -2.98397 - D2 -0.79677 -0.00002 -0.00023 0.00060 0.00037 -0.79640 - D3 1.13506 -0.00002 0.00011 0.00034 0.00046 1.13552 - D4 0.17453 0.00045 0.00000 0.00000 0.00000 0.17453 - D5 2.36154 0.00025 -0.00011 0.00068 0.00057 2.36211 - D6 -1.98983 0.00025 0.00024 0.00043 0.00066 -1.98916 - D7 3.12243 -0.00013 -0.00191 0.00177 -0.00014 3.12230 - D8 -0.00270 0.00014 -0.00179 0.00185 0.00007 -0.00263 - D9 0.00983 -0.00004 0.00263 0.00063 0.00325 0.01309 - D10 2.11031 -0.00005 0.00198 0.00095 0.00293 2.11324 - D11 -2.09035 -0.00005 0.00193 0.00099 0.00291 -2.08743 - D12 -2.12164 0.00008 0.00152 0.00079 0.00231 -2.11933 - D13 -0.02116 0.00007 0.00087 0.00112 0.00199 -0.01917 - D14 2.06137 0.00007 0.00082 0.00116 0.00197 2.06334 - D15 2.12001 0.00008 0.00127 0.00102 0.00229 2.12230 - D16 -2.06270 0.00007 0.00062 0.00135 0.00197 -2.06072 - D17 0.01983 0.00007 0.00057 0.00138 0.00195 0.02179 - Item Value Threshold Converged? - Maximum Force 0.000088 0.000450 YES - RMS Force 0.000025 0.000300 YES - Maximum Displacement 0.004725 0.001800 NO - RMS Displacement 0.001344 0.001200 NO - Predicted change in Energy=-4.444939D-07 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.054549 -0.098010 -0.032707 - 2 6 0 -1.457581 -0.080441 0.008471 - 3 6 0 -2.166388 1.285096 -0.021337 - 4 8 0 0.689675 -1.093642 -0.170666 - 5 8 0 0.634996 1.088167 0.117666 - 6 1 0 -1.773059 -0.711774 -0.813083 - 7 1 0 -1.716323 -0.631915 0.907079 - 8 1 0 -1.465036 2.104602 -0.083501 - 9 1 0 -2.831356 1.353831 -0.874402 - 10 1 0 -2.764517 1.432622 0.870071 - 11 1 0 1.577539 0.953164 0.092410 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.512793 0.000000 - 3 C 2.616424 1.538826 0.000000 - 4 O 1.188992 2.381045 3.719918 0.000000 - 5 O 1.329115 2.399259 2.811735 2.201458 0.000000 - 6 H 2.079867 1.083078 2.183818 2.573632 3.147191 - 7 H 2.074667 1.085619 2.177027 2.676482 3.018370 - 8 H 2.676419 2.186990 1.080439 3.857349 2.341738 - 9 H 3.338374 2.173443 1.083802 4.345460 3.615296 - 10 H 3.332413 2.177107 1.083573 4.404155 3.498778 - 11 H 1.854756 3.207388 3.760333 2.246537 0.952498 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.722949 0.000000 - 8 H 2.925601 2.921116 0.000000 - 9 H 2.321740 2.891394 1.748145 0.000000 - 10 H 2.900764 2.315683 1.746284 1.747530 0.000000 - 11 H 3.849473 3.745089 3.257916 4.531403 4.437126 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.658456 -0.097295 -0.003200 - 2 6 0 0.709440 -0.739198 -0.076445 - 3 6 0 1.943545 0.170150 0.057928 - 4 8 0 -1.667607 -0.722800 0.060500 - 5 8 0 -0.658539 1.231433 -0.035280 - 6 1 0 0.701569 -1.515353 0.678923 - 7 1 0 0.717502 -1.265762 -1.025778 - 8 1 0 1.670391 1.204685 0.207840 - 9 1 0 2.555570 -0.135181 0.898658 - 10 1 0 2.562404 0.120039 -0.830122 - 11 1 0 -1.565443 1.520570 -0.000983 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.9918147 3.8805584 2.8997104 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.4613613734 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.77D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 1.000000 -0.000155 -0.000041 0.000059 Ang= -0.02 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522775. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.838506926 A.U. after 8 cycles - NFock= 8 Conv=0.56D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000052519 0.000093028 -0.000838558 - 2 6 -0.000009174 -0.000003639 0.000958458 - 3 6 -0.000017148 0.000000761 -0.000457778 - 4 8 0.000032190 -0.000009237 0.000001277 - 5 8 0.000054691 -0.000042184 0.000480108 - 6 1 0.000054493 -0.000042816 -0.000086309 - 7 1 -0.000075590 0.000006910 -0.000087930 - 8 1 -0.000003466 -0.000004874 -0.000057822 - 9 1 -0.000044172 -0.000011606 0.000045955 - 10 1 0.000044785 0.000016537 0.000048593 - 11 1 0.000015911 -0.000002880 -0.000005995 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000958458 RMS 0.000253332 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000454498 RMS 0.000110772 - Search for a local minimum. - Step number 6 out of a maximum of 53 on scan point 2 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 - DE= -7.48D-07 DEPred=-4.44D-07 R= 1.68D+00 - Trust test= 1.68D+00 RLast= 7.53D-03 DXMaxT set to 6.99D-01 - ITU= 0 1 1 1 -1 0 - Eigenvalues --- 0.00187 0.01776 0.02341 0.04917 0.05904 - Eigenvalues --- 0.06699 0.06901 0.10702 0.15603 0.16127 - Eigenvalues --- 0.16675 0.17086 0.18759 0.22491 0.26279 - Eigenvalues --- 0.29538 0.40131 0.43243 0.45945 0.47690 - Eigenvalues --- 0.47728 0.47893 0.48932 0.54975 0.84314 - Eigenvalues --- 1.131321000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 - RFO step: Lambda=-4.85895088D-06. - DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.54686 -0.43942 -0.01372 - Iteration 1 RMS(Cart)= 0.00664242 RMS(Int)= 0.00003397 - Iteration 2 RMS(Cart)= 0.00003606 RMS(Int)= 0.00000105 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 - Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000020 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85876 0.00006 -0.00058 -0.00008 -0.00066 2.85810 - R2 2.24687 0.00002 -0.00010 -0.00001 -0.00011 2.24676 - R3 2.51166 0.00004 -0.00022 0.00002 -0.00020 2.51146 - R4 2.90796 0.00002 -0.00029 -0.00010 -0.00039 2.90757 - R5 2.04672 0.00007 -0.00130 -0.00049 -0.00178 2.04494 - R6 2.05152 -0.00006 0.00117 0.00046 0.00163 2.05315 - R7 2.04173 -0.00000 0.00006 0.00003 0.00009 2.04182 - R8 2.04809 -0.00001 0.00025 0.00010 0.00036 2.04844 - R9 2.04766 0.00002 -0.00033 -0.00012 -0.00045 2.04721 - R10 1.79996 0.00002 -0.00014 -0.00004 -0.00018 1.79978 - A1 2.14936 -0.00000 0.00025 0.00013 0.00038 2.14974 - A2 2.00764 0.00006 -0.00084 -0.00022 -0.00106 2.00658 - A3 2.12606 -0.00006 0.00058 0.00008 0.00066 2.12672 - A4 2.06030 -0.00000 0.00016 -0.00002 0.00014 2.06045 - A5 1.83769 -0.00003 0.00197 0.00053 0.00250 1.84019 - A6 1.82850 0.00003 -0.00203 -0.00047 -0.00250 1.82601 - A7 1.94809 -0.00013 -0.00055 0.00050 -0.00005 1.94804 - A8 1.93588 0.00014 0.00012 -0.00056 -0.00044 1.93544 - A9 1.83624 -0.00001 0.00034 0.00001 0.00036 1.83660 - A10 1.95540 -0.00000 0.00019 0.00006 0.00025 1.95565 - A11 1.93279 0.00002 -0.00091 -0.00034 -0.00126 1.93153 - A12 1.93814 -0.00002 0.00102 0.00043 0.00145 1.93959 - A13 1.88062 -0.00001 -0.00034 -0.00015 -0.00049 1.88012 - A14 1.87799 0.00001 0.00013 0.00003 0.00015 1.87814 - A15 1.87570 0.00000 -0.00010 -0.00003 -0.00014 1.87557 - A16 1.87828 -0.00000 0.00030 0.00005 0.00035 1.87863 - D1 -2.98397 0.00018 -0.00044 -0.00032 -0.00076 -2.98473 - D2 -0.79640 -0.00002 0.00061 0.00078 0.00140 -0.79500 - D3 1.13552 -0.00003 0.00096 0.00082 0.00178 1.13729 - D4 0.17453 0.00045 0.00000 0.00000 0.00000 0.17453 - D5 2.36211 0.00025 0.00105 0.00110 0.00216 2.36426 - D6 -1.98916 0.00024 0.00140 0.00114 0.00253 -1.98663 - D7 3.12230 -0.00013 -0.00115 -0.00043 -0.00157 3.12072 - D8 -0.00263 0.00014 -0.00071 -0.00011 -0.00082 -0.00346 - D9 0.01309 -0.00007 0.00773 0.00794 0.01567 0.02875 - D10 2.11324 -0.00006 0.00679 0.00755 0.01434 2.12759 - D11 -2.08743 -0.00006 0.00673 0.00757 0.01429 -2.07314 - D12 -2.11933 0.00008 0.00534 0.00678 0.01212 -2.10720 - D13 -0.01917 0.00009 0.00440 0.00640 0.01080 -0.00837 - D14 2.06334 0.00009 0.00434 0.00641 0.01075 2.07409 - D15 2.12230 0.00009 0.00518 0.00681 0.01199 2.13429 - D16 -2.06072 0.00010 0.00424 0.00642 0.01067 -2.05006 - D17 0.02179 0.00010 0.00418 0.00644 0.01061 0.03240 - Item Value Threshold Converged? - Maximum Force 0.000075 0.000450 YES - RMS Force 0.000032 0.000300 YES - Maximum Displacement 0.023346 0.001800 NO - RMS Displacement 0.006642 0.001200 NO - Predicted change in Energy=-2.137764D-06 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.054503 -0.098361 -0.032930 - 2 6 0 -1.457351 -0.080543 0.005378 - 3 6 0 -2.165866 1.284969 -0.021782 - 4 8 0 0.690021 -1.093544 -0.171805 - 5 8 0 0.633634 1.087735 0.122139 - 6 1 0 -1.773697 -0.710166 -0.815910 - 7 1 0 -1.715468 -0.633160 0.904504 - 8 1 0 -1.465182 2.104119 -0.095855 - 9 1 0 -2.839757 1.349583 -0.868381 - 10 1 0 -2.754633 1.437354 0.874740 - 11 1 0 1.576295 0.953713 0.099902 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.512444 0.000000 - 3 C 2.616059 1.538621 0.000000 - 4 O 1.188932 2.380918 3.719667 0.000000 - 5 O 1.329008 2.398066 2.810127 2.201717 0.000000 - 6 H 2.080788 1.082135 2.182889 2.575220 3.147638 - 7 H 2.073063 1.086479 2.177173 2.675215 3.015270 - 8 H 2.676625 2.187021 1.080487 3.856905 2.342133 - 9 H 3.342344 2.172501 1.083990 4.348956 3.621345 - 10 H 3.327691 2.177784 1.083336 4.400721 3.488408 - 11 H 1.854820 3.206498 3.758765 2.247347 0.952401 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.723121 0.000000 - 8 H 2.921278 2.925074 0.000000 - 9 H 2.319871 2.887631 1.748022 0.000000 - 10 H 2.903855 2.316846 1.746229 1.747403 0.000000 - 11 H 3.850929 3.741825 3.257659 4.538260 4.426197 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.658636 -0.097242 -0.002760 - 2 6 0 0.708772 -0.739343 -0.076158 - 3 6 0 1.943092 0.169437 0.057748 - 4 8 0 -1.668157 -0.722080 0.060522 - 5 8 0 -0.657001 1.231369 -0.035176 - 6 1 0 0.702647 -1.516806 0.676523 - 7 1 0 0.714941 -1.263479 -1.027830 - 8 1 0 1.670665 1.201866 0.223060 - 9 1 0 2.561897 -0.145890 0.890024 - 10 1 0 2.555138 0.130933 -0.835300 - 11 1 0 -1.563393 1.521946 -0.002227 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.9954069 3.8819079 2.9007597 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.4838765939 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.76D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000731 -0.000191 0.000240 Ang= -0.09 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522817. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.838509670 A.U. after 9 cycles - NFock= 9 Conv=0.71D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000156424 0.000197363 -0.001033397 - 2 6 -0.000097173 -0.000037828 0.002328103 - 3 6 -0.000069237 0.000140882 -0.000937359 - 4 8 0.000137812 -0.000029452 -0.000004101 - 5 8 0.000175574 -0.000003145 0.000527162 - 6 1 0.000061950 -0.000436216 -0.000602117 - 7 1 -0.000170868 0.000227850 -0.000613081 - 8 1 -0.000012590 -0.000039771 -0.000060873 - 9 1 -0.000047685 0.000010899 0.000186634 - 10 1 0.000051327 -0.000009850 0.000235866 - 11 1 0.000127313 -0.000020731 -0.000026837 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002328103 RMS 0.000520087 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000692673 RMS 0.000219145 - Search for a local minimum. - Step number 7 out of a maximum of 53 on scan point 2 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 7 - DE= -2.74D-06 DEPred=-2.14D-06 R= 1.28D+00 - TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 1.1748D+00 1.1424D-01 - Trust test= 1.28D+00 RLast= 3.81D-02 DXMaxT set to 6.99D-01 - ITU= 1 0 1 1 1 -1 0 - Eigenvalues --- 0.00056 0.01785 0.02417 0.05019 0.05902 - Eigenvalues --- 0.06699 0.07054 0.10701 0.15519 0.16098 - Eigenvalues --- 0.16686 0.16900 0.19365 0.22592 0.26357 - Eigenvalues --- 0.29545 0.40132 0.43159 0.45946 0.47690 - Eigenvalues --- 0.47734 0.47896 0.48967 0.55312 1.11205 - Eigenvalues --- 1.549991000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 - RFO step: Lambda=-1.12453027D-05. - DIIS inversion failure, remove point 5. - DIIS inversion failure, remove point 4. - DIIS inversion failure, remove point 3. - RFO-DIIS uses 2 points instead of 5 - DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 - Iteration 1 RMS(Cart)= 0.02291603 RMS(Int)= 0.00040884 - Iteration 2 RMS(Cart)= 0.00043289 RMS(Int)= 0.00000749 - Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000749 - Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000020 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85810 0.00030 -0.00132 -0.00054 -0.00186 2.85625 - R2 2.24676 0.00010 -0.00023 -0.00008 -0.00031 2.24645 - R3 2.51146 0.00017 -0.00041 -0.00013 -0.00054 2.51093 - R4 2.90757 0.00014 -0.00077 -0.00035 -0.00113 2.90645 - R5 2.04494 0.00069 -0.00357 -0.00148 -0.00505 2.03989 - R6 2.05315 -0.00058 0.00325 0.00138 0.00463 2.05778 - R7 2.04182 -0.00003 0.00018 0.00010 0.00028 2.04211 - R8 2.04844 -0.00012 0.00071 0.00028 0.00099 2.04943 - R9 2.04721 0.00017 -0.00090 -0.00035 -0.00125 2.04596 - R10 1.79978 0.00013 -0.00037 -0.00015 -0.00052 1.79926 - A1 2.14974 -0.00005 0.00076 0.00040 0.00116 2.15090 - A2 2.00658 0.00033 -0.00211 -0.00095 -0.00306 2.00352 - A3 2.12672 -0.00028 0.00133 0.00054 0.00187 2.12860 - A4 2.06045 -0.00002 0.00028 -0.00001 0.00025 2.06069 - A5 1.84019 -0.00019 0.00500 0.00180 0.00680 1.84698 - A6 1.82601 0.00020 -0.00499 -0.00175 -0.00675 1.81926 - A7 1.94804 -0.00003 -0.00010 0.00072 0.00061 1.94865 - A8 1.93544 0.00007 -0.00089 -0.00101 -0.00191 1.93353 - A9 1.83660 -0.00004 0.00072 0.00024 0.00098 1.83758 - A10 1.95565 -0.00002 0.00050 0.00019 0.00068 1.95633 - A11 1.93153 0.00015 -0.00251 -0.00177 -0.00428 1.92725 - A12 1.93959 -0.00018 0.00290 0.00198 0.00488 1.94447 - A13 1.88012 -0.00002 -0.00098 -0.00028 -0.00127 1.87886 - A14 1.87814 0.00005 0.00030 -0.00005 0.00024 1.87839 - A15 1.87557 0.00002 -0.00027 -0.00010 -0.00037 1.87520 - A16 1.87863 -0.00001 0.00070 0.00033 0.00103 1.87966 - D1 -2.98473 0.00020 -0.00152 -0.00041 -0.00193 -2.98666 - D2 -0.79500 -0.00001 0.00280 0.00208 0.00489 -0.79011 - D3 1.13729 -0.00005 0.00355 0.00235 0.00589 1.14318 - D4 0.17453 0.00049 0.00000 0.00000 0.00000 0.17453 - D5 2.36426 0.00028 0.00431 0.00249 0.00682 2.37109 - D6 -1.98663 0.00024 0.00507 0.00276 0.00782 -1.97881 - D7 3.12072 -0.00012 -0.00315 -0.00128 -0.00442 3.11630 - D8 -0.00346 0.00016 -0.00165 -0.00087 -0.00251 -0.00597 - D9 0.02875 -0.00019 0.03133 0.02250 0.05383 0.08258 - D10 2.12759 -0.00011 0.02868 0.02105 0.04974 2.17732 - D11 -2.07314 -0.00011 0.02858 0.02105 0.04963 -2.02351 - D12 -2.10720 0.00012 0.02425 0.01936 0.04361 -2.06359 - D13 -0.00837 0.00019 0.02160 0.01792 0.03952 0.03115 - D14 2.07409 0.00019 0.02150 0.01792 0.03941 2.11350 - D15 2.13429 0.00014 0.02398 0.01925 0.04323 2.17752 - D16 -2.05006 0.00021 0.02133 0.01780 0.03914 -2.01092 - D17 0.03240 0.00021 0.02123 0.01781 0.03903 0.07143 - Item Value Threshold Converged? - Maximum Force 0.000693 0.000450 NO - RMS Force 0.000190 0.000300 YES - Maximum Displacement 0.080302 0.001800 NO - RMS Displacement 0.022914 0.001200 NO - Predicted change in Energy=-5.725739D-06 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.054391 -0.099322 -0.033204 - 2 6 0 -1.456689 -0.080837 -0.004744 - 3 6 0 -2.164211 1.284665 -0.023221 - 4 8 0 0.691292 -1.092927 -0.175596 - 5 8 0 0.629443 1.086283 0.137571 - 6 1 0 -1.774228 -0.705037 -0.826197 - 7 1 0 -1.714402 -0.637394 0.895032 - 8 1 0 -1.466889 2.102138 -0.138349 - 9 1 0 -2.868537 1.334847 -0.846370 - 10 1 0 -2.720076 1.454164 0.890273 - 11 1 0 1.572406 0.955121 0.124804 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.511461 0.000000 - 3 C 2.614902 1.538026 0.000000 - 4 O 1.188768 2.380618 3.718879 0.000000 - 5 O 1.328724 2.394655 2.805301 2.202466 0.000000 - 6 H 2.083164 1.079463 2.180773 2.579250 3.148859 - 7 H 2.068761 1.088930 2.177114 2.672288 3.006397 - 8 H 2.678016 2.187083 1.080636 3.855849 2.345784 - 9 H 3.355829 2.169288 1.084512 4.360781 3.642223 - 10 H 3.311162 2.180236 1.082676 4.388756 3.452705 - 11 H 1.855043 3.203967 3.754040 2.249689 0.952126 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.723596 0.000000 - 8 H 2.906513 2.938396 0.000000 - 9 H 2.314962 2.873020 1.747754 0.000000 - 10 H 2.915998 2.320779 1.745970 1.747056 0.000000 - 11 H 3.854929 3.732621 3.259173 4.561725 4.388665 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.659140 -0.097109 -0.001600 - 2 6 0 0.706862 -0.739845 -0.075397 - 3 6 0 1.941681 0.167421 0.057324 - 4 8 0 -1.669783 -0.719923 0.060629 - 5 8 0 -0.652471 1.231182 -0.034893 - 6 1 0 0.705046 -1.521405 0.669184 - 7 1 0 0.708261 -1.256536 -1.033936 - 8 1 0 1.672354 1.190986 0.275390 - 9 1 0 2.583388 -0.181670 0.858893 - 10 1 0 2.529911 0.169775 -0.851613 - 11 1 0 -1.557343 1.525974 -0.005765 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0055681 3.8859485 2.9038612 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.5477205276 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.74D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999996 -0.002493 -0.000619 0.000695 Ang= -0.30 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522803. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.838522848 A.U. after 10 cycles - NFock= 10 Conv=0.65D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000424540 0.000503690 -0.001549946 - 2 6 -0.000299349 -0.000117581 0.006340656 - 3 6 -0.000271889 0.000481715 -0.002425833 - 4 8 0.000425639 -0.000081619 -0.000010913 - 5 8 0.000480930 0.000104930 0.000679474 - 6 1 0.000024455 -0.001477938 -0.002120056 - 7 1 -0.000419427 0.000800829 -0.002103478 - 8 1 -0.000027723 -0.000138467 -0.000118949 - 9 1 -0.000079398 0.000121466 0.000600536 - 10 1 0.000148773 -0.000125628 0.000793636 - 11 1 0.000442530 -0.000071396 -0.000085126 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.006340656 RMS 0.001386508 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002460750 RMS 0.000652525 - Search for a local minimum. - Step number 8 out of a maximum of 53 on scan point 2 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 7 8 - DE= -1.32D-05 DEPred=-5.73D-06 R= 2.30D+00 - TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.1748D+00 4.0453D-01 - Trust test= 2.30D+00 RLast= 1.35D-01 DXMaxT set to 6.99D-01 - ITU= 1 1 0 1 1 1 -1 0 - Eigenvalues --- -1.27411 0.00014 0.01791 0.02453 0.05120 - Eigenvalues --- 0.05902 0.06700 0.07242 0.10693 0.15660 - Eigenvalues --- 0.16332 0.16675 0.17449 0.19766 0.23226 - Eigenvalues --- 0.26468 0.29575 0.40133 0.43078 0.45944 - Eigenvalues --- 0.47687 0.47740 0.47898 0.49003 0.55469 - Eigenvalues --- 1.120051000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - Use linear search instead of GDIIS. - RFO step: Lambda=-1.27412197D+00 EMin=-1.27410844D+00 - I= 1 Eig= -1.27D+00 Dot1= 2.49D-03 - I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F - Mixed 1 eigenvectors in step. Raw Step.Grad= 2.49D-03. - RFO eigenvector is Hessian eigenvector with negative curvature. - Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.65D-04. - Skip linear search -- no minimum in search direction. - Iteration 1 RMS(Cart)= 0.12002089 RMS(Int)= 0.02510861 - Iteration 2 RMS(Cart)= 0.02287516 RMS(Int)= 0.00132219 - Iteration 3 RMS(Cart)= 0.00028061 RMS(Int)= 0.00130102 - Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00130102 - Iteration 1 RMS(Cart)= 0.00010695 RMS(Int)= 0.00010261 - Iteration 2 RMS(Cart)= 0.00006079 RMS(Int)= 0.00011451 - Iteration 3 RMS(Cart)= 0.00003456 RMS(Int)= 0.00012993 - Iteration 4 RMS(Cart)= 0.00001964 RMS(Int)= 0.00014061 - Iteration 5 RMS(Cart)= 0.00001117 RMS(Int)= 0.00014715 - Iteration 6 RMS(Cart)= 0.00000635 RMS(Int)= 0.00015100 - Iteration 7 RMS(Cart)= 0.00000361 RMS(Int)= 0.00015322 - Iteration 8 RMS(Cart)= 0.00000205 RMS(Int)= 0.00015450 - Iteration 9 RMS(Cart)= 0.00000117 RMS(Int)= 0.00015523 - Iteration 10 RMS(Cart)= 0.00000066 RMS(Int)= 0.00015565 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85625 0.00094 0.00000 0.12708 0.12708 2.98333 - R2 2.24645 0.00030 0.00000 0.03041 0.03041 2.27685 - R3 2.51093 0.00051 0.00000 0.06159 0.06159 2.57251 - R4 2.90645 0.00042 0.00000 0.05893 0.05893 2.96538 - R5 2.03989 0.00246 0.00000 0.33981 0.33981 2.37970 - R6 2.05778 -0.00205 0.00000 -0.28531 -0.28531 1.77247 - R7 2.04211 -0.00011 0.00000 -0.01308 -0.01308 2.02902 - R8 2.04943 -0.00040 0.00000 -0.05715 -0.05715 1.99228 - R9 2.04596 0.00057 0.00000 0.08063 0.08063 2.12659 - R10 1.79926 0.00045 0.00000 0.05510 0.05510 1.85436 - A1 2.15090 -0.00018 0.00000 -0.02917 -0.02918 2.12172 - A2 2.00352 0.00108 0.00000 0.15227 0.15225 2.15577 - A3 2.12860 -0.00090 0.00000 -0.12295 -0.12296 2.00563 - A4 2.06069 -0.00009 0.00000 -0.02318 -0.02332 2.03737 - A5 1.84698 -0.00055 0.00000 -0.10092 -0.09921 1.74777 - A6 1.81926 0.00064 0.00000 0.11762 0.11862 1.93788 - A7 1.94865 0.00018 0.00000 0.07632 0.07452 2.02317 - A8 1.93353 -0.00003 0.00000 -0.04749 -0.04743 1.88610 - A9 1.83758 -0.00014 0.00000 -0.02274 -0.01940 1.81818 - A10 1.95633 -0.00007 0.00000 -0.01440 -0.01628 1.94005 - A11 1.92725 0.00060 0.00000 0.09198 0.09279 2.02004 - A12 1.94447 -0.00072 0.00000 -0.11189 -0.11175 1.83273 - A13 1.87886 -0.00007 0.00000 -0.00561 -0.00654 1.87231 - A14 1.87839 0.00022 0.00000 0.03067 0.02762 1.90600 - A15 1.87520 0.00007 0.00000 0.01200 0.01491 1.89011 - A16 1.87966 -0.00004 0.00000 -0.01271 -0.01271 1.86695 - D1 -2.98666 0.00031 0.00000 0.00732 0.00692 -2.97975 - D2 -0.79011 0.00000 0.00000 0.00632 0.00882 -0.78129 - D3 1.14318 -0.00010 0.00000 -0.01010 -0.01177 1.13141 - D4 0.17453 0.00062 0.00000 0.00000 -0.00000 0.17453 - D5 2.37109 0.00032 0.00000 -0.00100 0.00190 2.37299 - D6 -1.97881 0.00021 0.00000 -0.01742 -0.01869 -1.99750 - D7 3.11630 -0.00008 0.00000 0.01580 0.01534 3.13164 - D8 -0.00597 0.00022 0.00000 0.00747 0.00793 0.00196 - D9 0.08258 -0.00048 0.00000 -0.06979 -0.06968 0.01291 - D10 2.17732 -0.00021 0.00000 -0.02357 -0.02307 2.15425 - D11 -2.02351 -0.00020 0.00000 -0.02034 -0.02248 -2.04599 - D12 -2.06359 0.00021 0.00000 0.02213 0.02327 -2.04032 - D13 0.03115 0.00048 0.00000 0.06836 0.06987 0.10102 - D14 2.11350 0.00049 0.00000 0.07159 0.07047 2.18397 - D15 2.17752 0.00029 0.00000 0.03286 0.03349 2.21102 - D16 -2.01092 0.00056 0.00000 0.07909 0.08010 -1.93083 - D17 0.07143 0.00057 0.00000 0.08232 0.08069 0.15212 - Item Value Threshold Converged? - Maximum Force 0.002461 0.000450 NO - RMS Force 0.000644 0.000300 NO - Maximum Displacement 0.332557 0.001800 NO - RMS Displacement 0.128239 0.001200 NO - Predicted change in Energy=-2.317545D-01 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.074397 -0.040437 0.005876 - 2 6 0 -1.503421 -0.077221 0.044084 - 3 6 0 -2.243746 1.304284 -0.032016 - 4 8 0 0.726204 -1.047455 -0.107034 - 5 8 0 0.802324 1.105192 0.109955 - 6 1 0 -1.729559 -0.875796 -0.902983 - 7 1 0 -1.811239 -0.530623 0.805286 - 8 1 0 -1.544330 2.114681 -0.115288 - 9 1 0 -2.938800 1.408595 -0.817831 - 10 1 0 -2.797718 1.392156 0.943581 - 11 1 0 1.748387 0.848323 0.066369 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.578709 0.000000 - 3 C 2.680204 1.569213 0.000000 - 4 O 1.204859 2.436271 3.789051 0.000000 - 5 O 1.361314 2.592084 3.055869 2.164894 0.000000 - 6 H 2.185888 1.259284 2.403273 2.587232 3.370577 - 7 H 2.105934 0.937952 2.062771 2.745552 3.160710 - 8 H 2.698053 2.198068 1.073713 3.892877 2.564486 - 9 H 3.443478 2.238495 1.054270 4.468743 3.866374 - 10 H 3.343748 2.154847 1.125342 4.412881 3.706424 - 11 H 1.896259 3.381033 4.019292 2.160764 0.981283 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.744706 0.000000 - 8 H 3.098019 2.813597 0.000000 - 9 H 2.586109 2.768840 1.713671 0.000000 - 10 H 3.113578 2.165490 1.792826 1.767129 0.000000 - 11 H 4.001042 3.888242 3.532513 4.802649 4.661794 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.633128 -0.111339 -0.014751 - 2 6 0 0.818747 -0.726557 -0.091473 - 3 6 0 2.018152 0.273005 0.065786 - 4 8 0 -1.612450 -0.810980 0.041090 - 5 8 0 -0.883813 1.226682 -0.020440 - 6 1 0 0.727727 -1.620302 0.790985 - 7 1 0 0.940451 -1.203611 -0.889823 - 8 1 0 1.668669 1.276092 0.222429 - 9 1 0 2.698242 0.053774 0.840965 - 10 1 0 2.570278 0.222030 -0.913476 - 11 1 0 -1.857893 1.335748 0.026341 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.5819980 3.6053007 2.7101477 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 175.1921176549 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 4.80D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999335 0.001497 0.001301 -0.036402 Ang= 4.18 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522245. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.788141495 A.U. after 14 cycles - NFock= 14 Conv=0.30D-08 -V/T= 2.0026 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.035371528 -0.021617609 0.005227902 - 2 6 0.060811524 0.055985310 -0.194527404 - 3 6 0.008950850 -0.019150575 0.041567108 - 4 8 -0.029072365 0.009902551 0.001333642 - 5 8 -0.015877950 -0.006802871 -0.000956004 - 6 1 0.009413045 0.053832678 0.054435752 - 7 1 -0.039139229 -0.080788222 0.131186167 - 8 1 0.004010723 0.004673086 0.002388208 - 9 1 -0.013878619 -0.005186291 -0.017180942 - 10 1 0.010983672 0.006105252 -0.024047805 - 11 1 -0.031573178 0.003046690 0.000573376 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.194527404 RMS 0.050259143 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.158362582 RMS 0.031001231 - Search for a local minimum. - Step number 9 out of a maximum of 53 on scan point 2 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 1 2 3 4 5 - 6 7 9 8 - ITU= 0 1 1 0 1 1 1 -1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00022 0.01789 0.02480 0.05050 0.05851 - Eigenvalues --- 0.06540 0.07513 0.10580 0.14047 0.15748 - Eigenvalues --- 0.16499 0.16734 0.19566 0.22056 0.25978 - Eigenvalues --- 0.28898 0.32307 0.41371 0.43186 0.46292 - Eigenvalues --- 0.47740 0.47865 0.48871 0.55431 0.59961 - Eigenvalues --- 1.125921000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-3.19389410D-04 EMin= 2.22543990D-04 - Quartic linear search produced a step of -0.97615. - Iteration 1 RMS(Cart)= 0.15860829 RMS(Int)= 0.03799596 - Iteration 2 RMS(Cart)= 0.03879206 RMS(Int)= 0.00131611 - Iteration 3 RMS(Cart)= 0.00115502 RMS(Int)= 0.00076549 - Iteration 4 RMS(Cart)= 0.00000245 RMS(Int)= 0.00076549 - Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076549 - Iteration 1 RMS(Cart)= 0.00001232 RMS(Int)= 0.00001111 - Iteration 2 RMS(Cart)= 0.00000705 RMS(Int)= 0.00001240 - Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00001408 - Iteration 4 RMS(Cart)= 0.00000231 RMS(Int)= 0.00001525 - Iteration 5 RMS(Cart)= 0.00000132 RMS(Int)= 0.00001598 - Iteration 6 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001640 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.98333 -0.04164 -0.12405 0.00299 -0.12106 2.86226 - R2 2.27685 -0.02413 -0.02968 0.00153 -0.02815 2.24870 - R3 2.57251 -0.02856 -0.06012 0.00376 -0.05636 2.51615 - R4 2.96538 -0.01682 -0.05753 -0.00015 -0.05768 2.90770 - R5 2.37970 -0.07677 -0.33171 0.00634 -0.32536 2.05434 - R6 1.77247 0.15836 0.27850 0.00173 0.28023 2.05271 - R7 2.02902 0.00595 0.01277 0.00046 0.01324 2.04226 - R8 1.99228 0.02144 0.05579 0.00008 0.05586 2.04815 - R9 2.12659 -0.02578 -0.07871 0.00119 -0.07752 2.04907 - R10 1.85436 -0.03126 -0.05378 0.00196 -0.05183 1.80253 - A1 2.12172 0.00040 0.02849 0.00336 0.03181 2.15353 - A2 2.15577 -0.04416 -0.14862 -0.00213 -0.15079 2.00498 - A3 2.00563 0.04376 0.12003 -0.00132 0.11867 2.12430 - A4 2.03737 -0.00144 0.02277 -0.00039 0.02128 2.05865 - A5 1.74777 0.00727 0.09685 0.02424 0.12104 1.86881 - A6 1.93788 -0.00989 -0.11580 -0.02312 -0.13863 1.79925 - A7 2.02317 -0.00850 -0.07275 0.01509 -0.05939 1.96378 - A8 1.88610 0.01051 0.04630 -0.01669 0.02815 1.91425 - A9 1.81818 0.00107 0.01894 0.00238 0.02241 1.84059 - A10 1.94005 0.00054 0.01589 0.00345 0.01806 1.95811 - A11 2.02004 -0.01218 -0.09058 -0.02018 -0.11045 1.90960 - A12 1.83273 0.01384 0.10908 0.02306 0.13191 1.96464 - A13 1.87231 0.00522 0.00639 -0.00670 -0.00106 1.87125 - A14 1.90600 -0.00592 -0.02696 0.00353 -0.02503 1.88098 - A15 1.89011 -0.00168 -0.01456 -0.00173 -0.01497 1.87513 - A16 1.86695 -0.00999 0.01241 0.00412 0.01653 1.88348 - D1 -2.97975 0.00372 -0.00675 -0.00943 -0.01615 -2.99589 - D2 -0.78129 -0.00240 -0.00861 0.02764 0.02048 -0.76081 - D3 1.13141 -0.00100 0.01149 0.03419 0.04436 1.17577 - D4 0.17453 0.00294 0.00000 0.00000 -0.00000 0.17453 - D5 2.37299 -0.00317 -0.00186 0.03707 0.03663 2.40961 - D6 -1.99750 -0.00178 0.01824 0.04361 0.06051 -1.93699 - D7 3.13164 0.00052 -0.01497 -0.02013 -0.03527 3.09637 - D8 0.00196 0.00003 -0.00774 -0.01130 -0.01888 -0.01692 - D9 0.01291 0.00362 0.06801 0.28778 0.35598 0.36889 - D10 2.15425 0.00175 0.02252 0.26604 0.28910 2.44335 - D11 -2.04599 0.00234 0.02194 0.26844 0.28962 -1.75637 - D12 -2.04032 0.00172 -0.02271 0.24214 0.21993 -1.82039 - D13 0.10102 -0.00015 -0.06821 0.22041 0.15305 0.25407 - D14 2.18397 0.00044 -0.06879 0.22280 0.15357 2.33753 - D15 2.21102 -0.00189 -0.03269 0.24175 0.20898 2.41999 - D16 -1.93083 -0.00376 -0.07819 0.22002 0.14209 -1.78873 - D17 0.15212 -0.00317 -0.07876 0.22242 0.14261 0.29473 - Item Value Threshold Converged? - Maximum Force 0.158363 0.000450 NO - RMS Force 0.031361 0.000300 NO - Maximum Displacement 0.500004 0.001800 NO - RMS Displacement 0.182572 0.001200 NO - Predicted change in Energy=-6.003777D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.057186 -0.098447 -0.030728 - 2 6 0 -1.457184 -0.080800 -0.053595 - 3 6 0 -2.162974 1.286263 -0.029781 - 4 8 0 0.703059 -1.085081 -0.190127 - 5 8 0 0.627376 1.078838 0.217762 - 6 1 0 -1.770950 -0.696742 -0.892625 - 7 1 0 -1.723236 -0.645350 0.835465 - 8 1 0 -1.515414 2.085786 -0.360506 - 9 1 0 -3.013751 1.264154 -0.700885 - 10 1 0 -2.533127 1.546326 0.955667 - 11 1 0 1.571515 0.946753 0.249354 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.514645 0.000000 - 3 C 2.616587 1.538690 0.000000 - 4 O 1.189961 2.386183 3.723321 0.000000 - 5 O 1.331490 2.400789 2.808977 2.203326 0.000000 - 6 H 2.107820 1.087108 2.197838 2.600967 3.183962 - 7 H 2.054092 1.086245 2.161747 2.670600 2.979893 - 8 H 2.711586 2.188991 1.080717 3.873635 2.437189 - 9 H 3.425849 2.156568 1.083832 4.426562 3.759795 - 10 H 3.223038 2.196316 1.084322 4.325511 3.278998 - 11 H 1.861204 3.212578 3.760264 2.252933 0.953856 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.729512 0.000000 - 8 H 2.844453 2.988753 0.000000 - 9 H 2.329470 2.769839 1.742398 0.000000 - 10 H 3.004738 2.339619 1.749019 1.747794 0.000000 - 11 H 3.895801 3.705901 3.346410 4.693438 4.207903 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.659176 -0.099117 0.002817 - 2 6 0 0.710358 -0.741544 -0.073441 - 3 6 0 1.942957 0.170319 0.056060 - 4 8 0 -1.672068 -0.721144 0.058848 - 5 8 0 -0.656205 1.231919 -0.031778 - 6 1 0 0.719942 -1.558777 0.643388 - 7 1 0 0.706217 -1.214285 -1.051412 - 8 1 0 1.708916 1.106323 0.542958 - 9 1 0 2.695806 -0.325012 0.658189 - 10 1 0 2.393390 0.399810 -0.903209 - 11 1 0 -1.562923 1.527794 -0.019082 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.9808212 3.8742020 2.8950961 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.2526211260 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.71D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Lowest energy guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999904 -0.013503 -0.003024 -0.000914 Ang= -1.59 deg. - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999251 -0.014519 -0.004447 0.035602 Ang= -4.44 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522703. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.839205192 A.U. after 12 cycles - NFock= 12 Conv=0.42D-08 -V/T= 2.0018 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.002211873 0.000107128 -0.003120023 - 2 6 0.000897799 -0.000069277 0.007625627 - 3 6 -0.000750508 -0.000509585 -0.005953170 - 4 8 -0.001804798 0.001642654 0.000165177 - 5 8 -0.001141421 -0.001108101 0.000823507 - 6 1 0.003047751 0.003239522 0.001206018 - 7 1 -0.002551750 -0.001878715 -0.001251478 - 8 1 0.000799206 0.000013642 -0.000315142 - 9 1 -0.001476564 0.000335399 0.001090648 - 10 1 0.002514978 -0.001383359 0.000277987 - 11 1 -0.001746568 -0.000389310 -0.000549152 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.007625627 RMS 0.002255898 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.003645934 RMS 0.001551991 - Search for a local minimum. - Step number 10 out of a maximum of 53 on scan point 2 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 8 10 - DE= -6.82D-04 DEPred=-6.00D-04 R= 1.14D+00 - TightC=F SS= 1.41D+00 RLast= 7.41D-01 DXNew= 1.1748D+00 2.2240D+00 - Trust test= 1.14D+00 RLast= 7.41D-01 DXMaxT set to 1.17D+00 - ITU= 1 0 1 1 0 1 1 1 -1 0 - Use linear search instead of GDIIS. - Eigenvalues --- -0.00984 0.01115 0.01808 0.03647 0.05821 - Eigenvalues --- 0.05960 0.06517 0.07792 0.10670 0.13655 - Eigenvalues --- 0.15690 0.16585 0.17032 0.18638 0.21815 - Eigenvalues --- 0.26309 0.29692 0.41165 0.42969 0.46248 - Eigenvalues --- 0.47725 0.47866 0.48650 0.54861 0.57566 - Eigenvalues --- 1.111621000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.24844319D-02 EMin=-9.83552104D-03 - Skip linear search -- no minimum in search direction. - Iteration 1 RMS(Cart)= 0.17396048 RMS(Int)= 0.04791203 - Iteration 2 RMS(Cart)= 0.03949596 RMS(Int)= 0.00322296 - Iteration 3 RMS(Cart)= 0.00155059 RMS(Int)= 0.00278137 - Iteration 4 RMS(Cart)= 0.00000403 RMS(Int)= 0.00278137 - Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00278137 - Iteration 1 RMS(Cart)= 0.00010542 RMS(Int)= 0.00008541 - Iteration 2 RMS(Cart)= 0.00006041 RMS(Int)= 0.00009529 - Iteration 3 RMS(Cart)= 0.00003461 RMS(Int)= 0.00010822 - Iteration 4 RMS(Cart)= 0.00001983 RMS(Int)= 0.00011725 - Iteration 5 RMS(Cart)= 0.00001137 RMS(Int)= 0.00012283 - Iteration 6 RMS(Cart)= 0.00000651 RMS(Int)= 0.00012615 - Iteration 7 RMS(Cart)= 0.00000373 RMS(Int)= 0.00012808 - Iteration 8 RMS(Cart)= 0.00000214 RMS(Int)= 0.00012920 - Iteration 9 RMS(Cart)= 0.00000123 RMS(Int)= 0.00012984 - Iteration 10 RMS(Cart)= 0.00000070 RMS(Int)= 0.00013021 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.86226 -0.00252 0.00000 -0.14322 -0.14322 2.71905 - R2 2.24870 -0.00236 0.00000 -0.02937 -0.02937 2.21933 - R3 2.51615 -0.00251 0.00000 -0.08257 -0.08257 2.43358 - R4 2.90770 -0.00195 0.00000 -0.10117 -0.10117 2.80654 - R5 2.05434 -0.00365 0.00000 -0.30539 -0.30539 1.74895 - R6 2.05271 0.00058 0.00000 0.06902 0.06902 2.12173 - R7 2.04226 0.00059 0.00000 0.01584 0.01584 2.05810 - R8 2.04815 0.00048 0.00000 0.03041 0.03041 2.07856 - R9 2.04907 -0.00094 0.00000 -0.06650 -0.06650 1.98257 - R10 1.80253 -0.00169 0.00000 -0.04564 -0.04564 1.75688 - A1 2.15353 0.00032 0.00000 0.05463 0.05389 2.20742 - A2 2.00498 -0.00203 0.00000 -0.14420 -0.14495 1.86003 - A3 2.12430 0.00170 0.00000 0.09137 0.09061 2.21491 - A4 2.05865 -0.00192 0.00000 -0.06092 -0.06726 1.99139 - A5 1.86881 -0.00052 0.00000 -0.01667 -0.02850 1.84031 - A6 1.79925 0.00204 0.00000 0.09204 0.09089 1.89014 - A7 1.96378 -0.00005 0.00000 -0.10275 -0.10833 1.85545 - A8 1.91425 0.00118 0.00000 0.10995 0.11164 2.02589 - A9 1.84059 -0.00045 0.00000 0.00045 0.00469 1.84528 - A10 1.95811 -0.00052 0.00000 -0.00072 -0.00274 1.95538 - A11 1.90960 0.00223 0.00000 0.03279 0.03227 1.94186 - A12 1.96464 -0.00350 0.00000 -0.11508 -0.11646 1.84817 - A13 1.87125 0.00017 0.00000 0.05654 0.05539 1.92664 - A14 1.88098 0.00119 0.00000 0.00958 0.00652 1.88749 - A15 1.87513 0.00061 0.00000 0.02572 0.02605 1.90118 - A16 1.88348 -0.00128 0.00000 -0.01160 -0.01160 1.87188 - D1 -2.99589 0.00152 0.00000 0.07093 0.07009 -2.92581 - D2 -0.76081 -0.00057 0.00000 -0.13615 -0.13558 -0.89639 - D3 1.17577 -0.00041 0.00000 -0.10330 -0.10343 1.07234 - D4 0.17453 0.00173 0.00000 0.00000 0.00000 0.17453 - D5 2.40961 -0.00037 0.00000 -0.20709 -0.20567 2.20395 - D6 -1.93699 -0.00020 0.00000 -0.17423 -0.17352 -2.11051 - D7 3.09637 0.00020 0.00000 0.08537 0.08575 -3.10107 - D8 -0.01692 0.00043 0.00000 0.01633 0.01596 -0.00096 - D9 0.36889 -0.00183 0.00000 0.09326 0.09632 0.46521 - D10 2.44335 -0.00047 0.00000 0.18506 0.18795 2.63130 - D11 -1.75637 -0.00043 0.00000 0.16608 0.16765 -1.58872 - D12 -1.82039 0.00066 0.00000 0.26846 0.26500 -1.55539 - D13 0.25407 0.00202 0.00000 0.36026 0.35663 0.61070 - D14 2.33753 0.00206 0.00000 0.34128 0.33633 2.67387 - D15 2.41999 0.00048 0.00000 0.25966 0.26172 2.68171 - D16 -1.78873 0.00184 0.00000 0.35146 0.35335 -1.43538 - D17 0.29473 0.00188 0.00000 0.33248 0.33305 0.62778 - Item Value Threshold Converged? - Maximum Force 0.003646 0.000450 NO - RMS Force 0.001517 0.000300 NO - Maximum Displacement 0.630443 0.001800 NO - RMS Displacement 0.195950 0.001200 NO - Predicted change in Energy=-1.083308D-02 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.009835 -0.125811 0.013554 - 2 6 0 -1.447887 -0.108639 -0.031450 - 3 6 0 -2.037421 1.254178 -0.060859 - 4 8 0 0.683017 -1.058141 -0.159600 - 5 8 0 0.365388 1.086964 0.229899 - 6 1 0 -1.674041 -0.507058 -0.835608 - 7 1 0 -1.833795 -0.796136 0.767945 - 8 1 0 -1.357838 1.983985 -0.498682 - 9 1 0 -3.000639 1.260691 -0.591897 - 10 1 0 -2.199511 1.518764 0.941338 - 11 1 0 1.295061 1.092903 0.225361 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.438858 0.000000 - 3 C 2.453775 1.485155 0.000000 - 4 O 1.174421 2.336392 3.571743 0.000000 - 5 O 1.287797 2.187632 2.426106 2.203196 0.000000 - 6 H 1.906832 0.925502 1.958120 2.513245 2.799193 - 7 H 2.084532 1.122769 2.220849 2.695056 2.944820 - 8 H 2.555530 2.146040 1.089101 3.678939 2.074846 - 9 H 3.351697 2.144809 1.099925 4.374150 3.469247 - 10 H 2.891382 2.039533 1.049131 4.020133 2.696536 - 11 H 1.798021 3.005564 3.348636 2.269314 0.929702 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.637214 0.000000 - 8 H 2.533534 3.091917 0.000000 - 9 H 2.223554 2.727863 1.797398 0.000000 - 10 H 2.745471 2.350017 1.731618 1.749062 0.000000 - 11 H 3.535689 3.694943 2.890698 4.375969 3.592494 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.653421 -0.077300 -0.022000 - 2 6 0 0.596890 -0.787348 -0.075560 - 3 6 0 1.793419 0.079439 0.075053 - 4 8 0 -1.721991 -0.552315 0.086554 - 5 8 0 -0.365574 1.177162 -0.065474 - 6 1 0 0.591143 -1.352131 0.657612 - 7 1 0 0.583284 -1.457654 -0.976179 - 8 1 0 1.574811 0.982603 0.643072 - 9 1 0 2.628358 -0.469612 0.534676 - 10 1 0 2.066874 0.363146 -0.897269 - 11 1 0 -1.165279 1.646121 0.004493 - --------------------------------------------------------------------- - Rotational constants (GHZ): 11.0286602 4.3494588 3.2489436 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 187.3460408380 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 2.69D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.998942 0.012178 -0.000870 0.044339 Ang= 5.27 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15523405. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.793230518 A.U. after 14 cycles - NFock= 14 Conv=0.43D-08 -V/T= 1.9984 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.017548982 -0.003806712 0.002374121 - 2 6 -0.005919232 0.023672349 0.132879603 - 3 6 -0.022323464 0.017417725 -0.008093949 - 4 8 0.027957099 -0.019935899 -0.001484655 - 5 8 0.040105385 0.029869386 0.011730728 - 6 1 -0.043633704 -0.089733592 -0.154127493 - 7 1 0.004507751 0.019154271 -0.013722512 - 8 1 -0.013743432 -0.005092816 -0.001257151 - 9 1 0.008776831 0.000399052 0.006057449 - 10 1 -0.009250490 0.021064133 0.023271952 - 11 1 0.031072238 0.006992103 0.002371906 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.154127493 RMS 0.042631314 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.183211288 RMS 0.038114190 - Search for a local minimum. - Step number 11 out of a maximum of 53 on scan point 2 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 11 10 - DE= 4.60D-02 DEPred=-1.08D-02 R=-4.24D+00 - Trust test=-4.24D+00 RLast= 1.02D+00 DXMaxT set to 5.87D-01 - ITU= -1 1 0 1 1 0 1 1 1 -1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00776 0.01767 0.02160 0.04325 0.06084 - Eigenvalues --- 0.06449 0.07158 0.10364 0.13124 0.15668 - Eigenvalues --- 0.16599 0.16746 0.18287 0.21461 0.26293 - Eigenvalues --- 0.29639 0.40972 0.42814 0.46245 0.47358 - Eigenvalues --- 0.47842 0.48566 0.51916 0.56822 0.65891 - Eigenvalues --- 1.121991000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.59101304D-03 EMin= 7.75751571D-03 - Quartic linear search produced a step of -0.91947. - Iteration 1 RMS(Cart)= 0.14974245 RMS(Int)= 0.01543250 - Iteration 2 RMS(Cart)= 0.01436989 RMS(Int)= 0.00127497 - Iteration 3 RMS(Cart)= 0.00018283 RMS(Int)= 0.00125944 - Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00125944 - Iteration 1 RMS(Cart)= 0.00007523 RMS(Int)= 0.00006668 - Iteration 2 RMS(Cart)= 0.00004305 RMS(Int)= 0.00007439 - Iteration 3 RMS(Cart)= 0.00002463 RMS(Int)= 0.00008447 - Iteration 4 RMS(Cart)= 0.00001409 RMS(Int)= 0.00009150 - Iteration 5 RMS(Cart)= 0.00000806 RMS(Int)= 0.00009584 - Iteration 6 RMS(Cart)= 0.00000461 RMS(Int)= 0.00009841 - Iteration 7 RMS(Cart)= 0.00000264 RMS(Int)= 0.00009991 - Iteration 8 RMS(Cart)= 0.00000151 RMS(Int)= 0.00010077 - Iteration 9 RMS(Cart)= 0.00000086 RMS(Int)= 0.00010127 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.71905 0.08185 0.13168 0.00144 0.13312 2.85217 - R2 2.21933 0.03254 0.02700 -0.00110 0.02590 2.24523 - R3 2.43358 0.05782 0.07592 -0.00164 0.07428 2.50786 - R4 2.80654 0.04511 0.09302 -0.00372 0.08930 2.89584 - R5 1.74895 0.18321 0.28080 0.02092 0.30172 2.05066 - R6 2.12173 -0.02305 -0.06346 -0.00463 -0.06809 2.05363 - R7 2.05810 -0.01148 -0.01457 0.00140 -0.01317 2.04493 - R8 2.07856 -0.01061 -0.02796 -0.00058 -0.02854 2.05001 - R9 1.98257 0.02897 0.06114 0.00232 0.06347 2.04604 - R10 1.75688 0.03110 0.04197 -0.00175 0.04022 1.79710 - A1 2.20742 -0.02587 -0.04955 -0.00171 -0.05092 2.15650 - A2 1.86003 0.07618 0.13328 0.00106 0.13468 1.99471 - A3 2.21491 -0.05006 -0.08331 0.00002 -0.08295 2.13196 - A4 1.99139 0.04436 0.06184 -0.01465 0.05064 2.04203 - A5 1.84031 -0.01172 0.02621 -0.03124 -0.00045 1.83986 - A6 1.89014 -0.01603 -0.08357 0.04038 -0.04279 1.84735 - A7 1.85545 -0.00127 0.09960 -0.01073 0.09259 1.94804 - A8 2.02589 -0.02093 -0.10265 0.00946 -0.09356 1.93233 - A9 1.84528 0.00377 -0.00431 0.00122 -0.00500 1.84028 - A10 1.95538 0.00486 0.00252 -0.00844 -0.00464 1.95073 - A11 1.94186 -0.00490 -0.02967 0.01836 -0.01134 1.93052 - A12 1.84817 0.02181 0.10708 -0.03204 0.07576 1.92393 - A13 1.92664 -0.00472 -0.05093 0.01119 -0.03922 1.88742 - A14 1.88749 -0.00861 -0.00599 -0.00063 -0.00470 1.88280 - A15 1.90118 -0.00798 -0.02395 0.00984 -0.01472 1.88646 - A16 1.87188 0.01253 0.01067 -0.00984 0.00083 1.87271 - D1 -2.92581 -0.00790 -0.06444 0.01604 -0.04793 -2.97374 - D2 -0.89639 0.00657 0.12466 -0.02460 0.09916 -0.79723 - D3 1.07234 -0.00172 0.09510 -0.02033 0.07523 1.14756 - D4 0.17453 -0.00249 -0.00000 0.00000 0.00001 0.17454 - D5 2.20395 0.01199 0.18910 -0.04064 0.14710 2.35104 - D6 -2.11051 0.00369 0.15954 -0.03636 0.12317 -1.98735 - D7 -3.10107 -0.00418 -0.07884 0.02331 -0.05557 3.12655 - D8 -0.00096 0.00203 -0.01468 0.00713 -0.00750 -0.00847 - D9 0.46521 0.00900 -0.08856 0.08182 -0.00777 0.45744 - D10 2.63130 0.00274 -0.17281 0.10402 -0.06976 2.56154 - D11 -1.58872 0.00355 -0.15415 0.10652 -0.04761 -1.63634 - D12 -1.55539 0.00014 -0.24366 0.13476 -0.10809 -1.66348 - D13 0.61070 -0.00612 -0.32791 0.15695 -0.17008 0.44063 - D14 2.67387 -0.00532 -0.30925 0.15946 -0.14793 2.52593 - D15 2.68171 0.00845 -0.24064 0.13525 -0.10628 2.57542 - D16 -1.43538 0.00219 -0.32489 0.15744 -0.16827 -1.60366 - D17 0.62778 0.00299 -0.30623 0.15995 -0.14613 0.48165 - Item Value Threshold Converged? - Maximum Force 0.183211 0.000450 NO - RMS Force 0.038561 0.000300 NO - Maximum Displacement 0.456578 0.001800 NO - RMS Displacement 0.152799 0.001200 NO - Predicted change in Energy=-7.643411D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.048447 -0.095696 -0.004900 - 2 6 0 -1.460202 -0.087713 -0.048671 - 3 6 0 -2.149125 1.281096 -0.042739 - 4 8 0 0.705126 -1.072020 -0.169833 - 5 8 0 0.593616 1.088458 0.243637 - 6 1 0 -1.726341 -0.665354 -0.927921 - 7 1 0 -1.784811 -0.685090 0.799127 - 8 1 0 -1.511674 2.052996 -0.453634 - 9 1 0 -3.062847 1.251270 -0.626741 - 10 1 0 -2.406361 1.566443 0.969528 - 11 1 0 1.536672 0.967311 0.262148 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.509304 0.000000 - 3 C 2.593513 1.532412 0.000000 - 4 O 1.188125 2.381635 3.701359 0.000000 - 5 O 1.327102 2.384741 2.764372 2.202512 0.000000 - 6 H 2.079988 1.085164 2.179670 2.579168 3.135380 - 7 H 2.086787 1.086735 2.169643 2.699701 3.018436 - 8 H 2.692994 2.179284 1.082131 3.841936 2.418423 - 9 H 3.446904 2.166912 1.084820 4.450176 3.762152 - 10 H 3.120624 2.160597 1.082718 4.235680 3.123339 - 11 H 1.848272 3.192324 3.711673 2.244314 0.950985 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.728151 0.000000 - 8 H 2.767753 3.023430 0.000000 - 9 H 2.355930 2.723227 1.754670 0.000000 - 10 H 3.007268 2.341957 1.750025 1.754532 0.000000 - 11 H 3.837852 3.748469 3.314132 4.693222 4.050537 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.656222 -0.097454 -0.007094 - 2 6 0 0.702610 -0.750471 -0.078827 - 3 6 0 1.922993 0.165548 0.062104 - 4 8 0 -1.674343 -0.705790 0.063601 - 5 8 0 -0.626707 1.228972 -0.037448 - 6 1 0 0.692201 -1.522609 0.683586 - 7 1 0 0.727366 -1.280587 -1.027172 - 8 1 0 1.691744 1.057779 0.629074 - 9 1 0 2.733546 -0.352614 0.563450 - 10 1 0 2.274374 0.474070 -0.914433 - 11 1 0 -1.527119 1.532763 -0.000832 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0287641 3.9364362 2.9352764 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0126592388 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.65D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Lowest energy guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999995 -0.000301 -0.000889 0.003031 Ang= -0.36 deg. - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999063 -0.012733 -0.000101 -0.041358 Ang= -4.96 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522874. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.840542857 A.U. after 12 cycles - NFock= 12 Conv=0.49D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.002608942 -0.000396711 -0.000015352 - 2 6 -0.002121161 -0.002122102 -0.002475694 - 3 6 0.000536582 -0.000132555 0.000798984 - 4 8 0.001524131 -0.000921839 0.000292473 - 5 8 0.001134808 0.000447328 0.001202268 - 6 1 0.000744843 0.000782468 0.000378129 - 7 1 0.000088832 -0.000150050 -0.001064350 - 8 1 -0.001439803 -0.000387165 -0.000934155 - 9 1 -0.000042944 -0.000710575 0.001565136 - 10 1 0.000034704 0.002760728 0.000076797 - 11 1 0.002148949 0.000830474 0.000175762 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002760728 RMS 0.001239794 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.003374234 RMS 0.001273107 - Search for a local minimum. - Step number 12 out of a maximum of 53 on scan point 2 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 10 12 - DE= -1.34D-03 DEPred=-7.64D-03 R= 1.75D-01 - Trust test= 1.75D-01 RLast= 4.91D-01 DXMaxT set to 5.87D-01 - ITU= 0 -1 1 0 1 1 0 1 1 1 -1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00198 0.01764 0.02259 0.04800 0.05936 - Eigenvalues --- 0.06761 0.06966 0.10620 0.14080 0.16046 - Eigenvalues --- 0.16614 0.16795 0.20936 0.21640 0.26337 - Eigenvalues --- 0.29682 0.40970 0.43250 0.46252 0.47748 - Eigenvalues --- 0.47876 0.48764 0.52152 0.58188 0.72274 - Eigenvalues --- 1.142151000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.33969251D-03 EMin= 1.98454227D-03 - Quartic linear search produced a step of 0.42384. - Iteration 1 RMS(Cart)= 0.09007022 RMS(Int)= 0.01290152 - Iteration 2 RMS(Cart)= 0.01153699 RMS(Int)= 0.00020834 - Iteration 3 RMS(Cart)= 0.00011663 RMS(Int)= 0.00017324 - Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017324 - Iteration 1 RMS(Cart)= 0.00001778 RMS(Int)= 0.00001552 - Iteration 2 RMS(Cart)= 0.00001017 RMS(Int)= 0.00001731 - Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00001966 - Iteration 4 RMS(Cart)= 0.00000332 RMS(Int)= 0.00002129 - Iteration 5 RMS(Cart)= 0.00000190 RMS(Int)= 0.00002230 - Iteration 6 RMS(Cart)= 0.00000109 RMS(Int)= 0.00002290 - Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00002324 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85217 0.00225 -0.00428 -0.00355 -0.00783 2.84434 - R2 2.24523 0.00156 -0.00147 -0.00128 -0.00275 2.24248 - R3 2.50786 0.00275 -0.00351 -0.00035 -0.00387 2.50399 - R4 2.89584 0.00178 -0.00503 -0.00507 -0.01010 2.88574 - R5 2.05066 -0.00091 -0.00156 -0.01709 -0.01865 2.03201 - R6 2.05363 -0.00077 0.00039 0.00230 0.00269 2.05632 - R7 2.04493 -0.00077 0.00113 0.00041 0.00154 2.04647 - R8 2.05001 -0.00079 0.00079 0.00030 0.00109 2.05110 - R9 2.04604 0.00079 -0.00128 -0.00227 -0.00355 2.04249 - R10 1.79710 0.00203 -0.00230 -0.00017 -0.00247 1.79464 - A1 2.15650 -0.00013 0.00126 0.00355 0.00476 2.16125 - A2 1.99471 0.00208 -0.00435 -0.00500 -0.00941 1.98530 - A3 2.13196 -0.00195 0.00325 0.00146 0.00465 2.13661 - A4 2.04203 0.00150 -0.00704 -0.00727 -0.01470 2.02733 - A5 1.83986 0.00009 -0.01227 0.00466 -0.00809 1.83177 - A6 1.84735 -0.00140 0.02039 -0.00217 0.01828 1.86562 - A7 1.94804 -0.00070 -0.00667 0.00431 -0.00297 1.94507 - A8 1.93233 0.00025 0.00766 -0.00010 0.00761 1.93994 - A9 1.84028 0.00011 -0.00013 0.00121 0.00134 1.84162 - A10 1.95073 0.00046 -0.00313 -0.00277 -0.00610 1.94463 - A11 1.93052 -0.00130 0.00887 -0.00119 0.00772 1.93825 - A12 1.92393 0.00337 -0.01725 0.00767 -0.00971 1.91422 - A13 1.88742 -0.00004 0.00685 0.00095 0.00777 1.89519 - A14 1.88280 -0.00154 0.00077 -0.00409 -0.00368 1.87912 - A15 1.88646 -0.00106 0.00480 -0.00072 0.00421 1.89066 - A16 1.87271 0.00198 -0.00457 0.00651 0.00194 1.87465 - D1 -2.97374 -0.00010 0.00939 0.00326 0.01256 -2.96118 - D2 -0.79723 0.00008 -0.01544 0.00771 -0.00749 -0.80473 - D3 1.14756 -0.00033 -0.01195 0.01010 -0.00196 1.14560 - D4 0.17454 0.00064 0.00000 0.00000 -0.00001 0.17453 - D5 2.35104 0.00082 -0.02483 0.00445 -0.02006 2.33098 - D6 -1.98735 0.00041 -0.02134 0.00685 -0.01452 -2.00187 - D7 3.12655 -0.00030 0.01279 0.00438 0.01714 -3.13949 - D8 -0.00847 0.00042 0.00358 0.00116 0.00478 -0.00369 - D9 0.45744 0.00173 0.03753 0.16019 0.19787 0.65530 - D10 2.56154 0.00109 0.05009 0.15873 0.20892 2.77046 - D11 -1.63634 0.00111 0.05088 0.16199 0.21280 -1.42354 - D12 -1.66348 0.00104 0.06651 0.15585 0.22236 -1.44112 - D13 0.44063 0.00040 0.07907 0.15439 0.23342 0.67404 - D14 2.52593 0.00041 0.07985 0.15765 0.23729 2.76322 - D15 2.57542 0.00118 0.06588 0.15170 0.21769 2.79312 - D16 -1.60366 0.00054 0.07844 0.15024 0.22875 -1.37490 - D17 0.48165 0.00055 0.07923 0.15350 0.23263 0.71428 - Item Value Threshold Converged? - Maximum Force 0.003374 0.000450 NO - RMS Force 0.001279 0.000300 NO - Maximum Displacement 0.354078 0.001800 NO - RMS Displacement 0.098454 0.001200 NO - Predicted change in Energy=-1.030117D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.039466 -0.097211 0.013000 - 2 6 0 -1.463341 -0.094557 -0.071106 - 3 6 0 -2.136155 1.276190 -0.053362 - 4 8 0 0.709467 -1.060197 -0.165708 - 5 8 0 0.559917 1.086791 0.301164 - 6 1 0 -1.691676 -0.632903 -0.973494 - 7 1 0 -1.826600 -0.720776 0.741286 - 8 1 0 -1.559888 2.006798 -0.607348 - 9 1 0 -3.133184 1.226707 -0.479471 - 10 1 0 -2.218990 1.627785 0.965328 - 11 1 0 1.503485 0.983074 0.329711 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.505161 0.000000 - 3 C 2.573705 1.527069 0.000000 - 4 O 1.186668 2.379602 3.683598 0.000000 - 5 O 1.325055 2.372286 2.725869 2.202248 0.000000 - 6 H 2.063246 1.075294 2.165373 2.569161 3.106730 - 7 H 2.097960 1.088159 2.171443 2.714679 3.025966 - 8 H 2.714704 2.170845 1.082946 3.840766 2.483018 - 9 H 3.472894 2.168150 1.085395 4.482672 3.777295 - 10 H 2.997193 2.147478 1.080838 4.132839 2.907940 - 11 H 1.846802 3.181823 3.671463 2.247413 0.949681 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.722323 0.000000 - 8 H 2.668230 3.054441 0.000000 - 9 H 2.404195 2.643880 1.760725 0.000000 - 10 H 3.024533 2.391632 1.746819 1.756148 0.000000 - 11 H 3.810351 3.763239 3.363086 4.713049 3.830990 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.653772 -0.097523 -0.012298 - 2 6 0 0.695945 -0.760128 -0.081038 - 3 6 0 1.905831 0.159967 0.065734 - 4 8 0 -1.678024 -0.691429 0.067485 - 5 8 0 -0.600576 1.226134 -0.041847 - 6 1 0 0.676501 -1.509925 0.689471 - 7 1 0 0.731447 -1.308639 -1.020167 - 8 1 0 1.721519 0.943062 0.790692 - 9 1 0 2.784452 -0.397501 0.374500 - 10 1 0 2.119691 0.633920 -0.881812 - 11 1 0 -1.492832 1.547545 0.007820 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0701702 3.9877387 2.9677169 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.6087400607 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.54D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999973 -0.006474 -0.002079 0.002884 Ang= -0.85 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522960. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.841909822 A.U. after 12 cycles - NFock= 12 Conv=0.54D-08 -V/T= 2.0014 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.003923346 0.000449450 0.000566736 - 2 6 -0.003146682 -0.000645845 0.000540532 - 3 6 0.001089885 0.000418416 0.002014044 - 4 8 0.003550169 -0.003088756 0.000266542 - 5 8 0.001971278 0.002109318 0.001737318 - 6 1 -0.002015198 -0.003257067 -0.005774679 - 7 1 0.000951235 0.001123699 -0.001049518 - 8 1 -0.002162967 -0.000478877 -0.001202307 - 9 1 0.000843280 -0.001222427 0.001204123 - 10 1 -0.000854084 0.003766776 0.001166106 - 11 1 0.003696431 0.000825313 0.000531102 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.005774679 RMS 0.002186137 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006904688 RMS 0.002490800 - Search for a local minimum. - Step number 13 out of a maximum of 53 on scan point 2 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 11 12 13 - DE= -1.37D-03 DEPred=-1.03D-03 R= 1.33D+00 - TightC=F SS= 1.41D+00 RLast= 6.67D-01 DXNew= 9.8787D-01 2.0012D+00 - Trust test= 1.33D+00 RLast= 6.67D-01 DXMaxT set to 9.88D-01 - ITU= 1 0 -1 1 0 1 1 0 1 1 1 -1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00067 0.01773 0.02281 0.04860 0.05959 - Eigenvalues --- 0.06754 0.07155 0.10593 0.13927 0.15910 - Eigenvalues --- 0.16590 0.16760 0.19968 0.21661 0.26361 - Eigenvalues --- 0.29746 0.40904 0.43577 0.46314 0.47662 - Eigenvalues --- 0.47844 0.48743 0.51112 0.57378 0.66788 - Eigenvalues --- 1.147701000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.25505262D-03 EMin= 6.70075174D-04 - Quartic linear search produced a step of 0.73371. - Iteration 1 RMS(Cart)= 0.09305987 RMS(Int)= 0.03507813 - Iteration 2 RMS(Cart)= 0.03602952 RMS(Int)= 0.00104386 - Iteration 3 RMS(Cart)= 0.00108130 RMS(Int)= 0.00003179 - Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00003178 - Iteration 1 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000508 - Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000567 - Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000644 - Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000697 - Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000730 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84434 0.00546 -0.00575 0.00834 0.00260 2.84694 - R2 2.24248 0.00447 -0.00202 0.00259 0.00057 2.24305 - R3 2.50399 0.00534 -0.00284 0.00638 0.00354 2.50753 - R4 2.88574 0.00274 -0.00741 0.00147 -0.00594 2.87980 - R5 2.03201 0.00690 -0.01368 0.00972 -0.00397 2.02805 - R6 2.05632 -0.00175 0.00197 -0.00338 -0.00140 2.05492 - R7 2.04647 -0.00086 0.00113 0.00021 0.00134 2.04781 - R8 2.05110 -0.00119 0.00080 -0.00187 -0.00107 2.05003 - R9 2.04249 0.00239 -0.00261 0.00439 0.00178 2.04427 - R10 1.79464 0.00360 -0.00181 0.00423 0.00242 1.79706 - A1 2.16125 -0.00060 0.00349 0.00097 0.00444 2.16569 - A2 1.98530 0.00411 -0.00690 0.00432 -0.00260 1.98271 - A3 2.13661 -0.00350 0.00341 -0.00524 -0.00184 2.13477 - A4 2.02733 0.00283 -0.01079 -0.00382 -0.01468 2.01265 - A5 1.83177 0.00064 -0.00593 0.01393 0.00789 1.83966 - A6 1.86562 -0.00237 0.01341 -0.01044 0.00295 1.86858 - A7 1.94507 -0.00124 -0.00218 0.00535 0.00305 1.94812 - A8 1.93994 -0.00048 0.00559 -0.00665 -0.00103 1.93891 - A9 1.84162 0.00045 0.00098 0.00271 0.00371 1.84532 - A10 1.94463 0.00087 -0.00448 -0.00067 -0.00519 1.93945 - A11 1.93825 -0.00287 0.00567 -0.01102 -0.00535 1.93289 - A12 1.91422 0.00492 -0.00712 0.01782 0.01068 1.92491 - A13 1.89519 -0.00008 0.00570 -0.00438 0.00129 1.89648 - A14 1.87912 -0.00178 -0.00270 -0.00025 -0.00301 1.87611 - A15 1.89066 -0.00113 0.00309 -0.00140 0.00171 1.89237 - A16 1.87465 0.00231 0.00142 0.00487 0.00629 1.88094 - D1 -2.96118 -0.00074 0.00921 -0.00938 -0.00019 -2.96137 - D2 -0.80473 -0.00002 -0.00550 0.00572 0.00024 -0.80448 - D3 1.14560 -0.00020 -0.00144 0.01054 0.00910 1.15471 - D4 0.17453 0.00040 -0.00000 0.00000 0.00000 0.17453 - D5 2.33098 0.00113 -0.01472 0.01510 0.00043 2.33142 - D6 -2.00187 0.00095 -0.01066 0.01992 0.00929 -1.99258 - D7 -3.13949 -0.00069 0.01258 -0.00862 0.00394 -3.13555 - D8 -0.00369 0.00045 0.00350 0.00063 0.00415 0.00046 - D9 0.65530 0.00298 0.14518 0.13344 0.27862 0.93393 - D10 2.77046 0.00149 0.15329 0.11978 0.27308 3.04354 - D11 -1.42354 0.00147 0.15613 0.12262 0.27873 -1.14481 - D12 -1.44112 0.00102 0.16315 0.11338 0.27652 -1.16459 - D13 0.67404 -0.00047 0.17126 0.09972 0.27098 0.94502 - D14 2.76322 -0.00050 0.17410 0.10256 0.27663 3.03985 - D15 2.79312 0.00156 0.15972 0.11084 0.27059 3.06371 - D16 -1.37490 0.00007 0.16784 0.09718 0.26505 -1.10986 - D17 0.71428 0.00004 0.17068 0.10002 0.27069 0.98497 - Item Value Threshold Converged? - Maximum Force 0.006905 0.000450 NO - RMS Force 0.002518 0.000300 NO - Maximum Displacement 0.419647 0.001800 NO - RMS Displacement 0.126990 0.001200 NO - Predicted change in Energy=-1.670208D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.033729 -0.098748 0.027789 - 2 6 0 -1.466401 -0.099361 -0.110976 - 3 6 0 -2.125820 1.273675 -0.063123 - 4 8 0 0.719682 -1.048748 -0.161595 - 5 8 0 0.534176 1.078611 0.380088 - 6 1 0 -1.666772 -0.602148 -1.037693 - 7 1 0 -1.858580 -0.749168 0.667754 - 8 1 0 -1.681074 1.945933 -0.787401 - 9 1 0 -3.188457 1.196969 -0.267507 - 10 1 0 -1.996923 1.717837 0.914813 - 11 1 0 1.478938 0.986848 0.437850 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506534 0.000000 - 3 C 2.560364 1.523927 0.000000 - 4 O 1.186971 2.383875 3.674267 0.000000 - 5 O 1.326927 2.372987 2.703713 2.203064 0.000000 - 6 H 2.068905 1.073196 2.163152 2.581117 3.111145 - 7 H 2.100818 1.087416 2.167371 2.724886 3.024699 - 8 H 2.790305 2.164917 1.083655 3.888879 2.650021 - 9 H 3.485479 2.161122 1.084828 4.508660 3.780394 - 10 H 2.865368 2.153115 1.081782 4.024002 2.664770 - 11 H 1.853456 3.186861 3.650688 2.253765 0.950964 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.722486 0.000000 - 8 H 2.560384 3.067989 0.000000 - 9 H 2.479019 2.535890 1.761658 0.000000 - 10 H 3.050182 2.483202 1.746231 1.757537 0.000000 - 11 H 3.820685 3.769036 3.522323 4.725066 3.583775 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.651400 -0.099663 -0.012571 - 2 6 0 0.696279 -0.769508 -0.081239 - 3 6 0 1.894497 0.160503 0.066093 - 4 8 0 -1.681383 -0.684075 0.068028 - 5 8 0 -0.588249 1.225396 -0.043637 - 6 1 0 0.681240 -1.519609 0.686141 - 7 1 0 0.735366 -1.311898 -1.022918 - 8 1 0 1.816608 0.758059 0.966743 - 9 1 0 2.818574 -0.406467 0.104547 - 10 1 0 1.945976 0.841726 -0.772678 - 11 1 0 -1.476963 1.559633 0.009334 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0565808 4.0133221 2.9808493 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.7214978179 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.51D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999936 -0.010849 -0.003032 0.000782 Ang= -1.29 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522974. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843365490 A.U. after 13 cycles - NFock= 13 Conv=0.85D-08 -V/T= 2.0015 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.001931488 0.000347272 -0.000112623 - 2 6 -0.001336802 0.001408286 0.004075706 - 3 6 0.000547026 0.000972294 0.001382157 - 4 8 0.002557242 -0.002573539 0.000184486 - 5 8 0.001756988 0.001520646 0.001352661 - 6 1 -0.002543936 -0.003691938 -0.007202288 - 7 1 0.001168543 0.000886070 -0.000054393 - 8 1 -0.001616538 -0.000127988 -0.000640126 - 9 1 0.000582174 -0.000690772 -0.000035603 - 10 1 -0.001114324 0.001788098 0.000606119 - 11 1 0.001931117 0.000161571 0.000443903 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.007202288 RMS 0.002019378 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.008423885 RMS 0.002169055 - Search for a local minimum. - Step number 14 out of a maximum of 53 on scan point 2 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Update second derivatives using D2CorX and points 13 14 - DE= -1.46D-03 DEPred=-1.67D-03 R= 8.72D-01 - TightC=F SS= 1.41D+00 RLast= 8.21D-01 DXNew= 1.6614D+00 2.4628D+00 - Trust test= 8.72D-01 RLast= 8.21D-01 DXMaxT set to 1.66D+00 - ITU= 1 1 0 -1 1 0 1 1 0 1 1 1 -1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00221 0.01772 0.02246 0.04493 0.05981 - Eigenvalues --- 0.06643 0.06796 0.10518 0.13266 0.15635 - Eigenvalues --- 0.16583 0.16656 0.18176 0.21920 0.26355 - Eigenvalues --- 0.29746 0.39930 0.41577 0.44312 0.46418 - Eigenvalues --- 0.47872 0.48529 0.48895 0.54933 0.59506 - Eigenvalues --- 1.116081000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-6.57168028D-04 EMin= 2.21242138D-03 - Quartic linear search produced a step of 0.21902. - Iteration 1 RMS(Cart)= 0.03529855 RMS(Int)= 0.00077704 - Iteration 2 RMS(Cart)= 0.00080509 RMS(Int)= 0.00007047 - Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00007047 - Iteration 1 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000826 - Iteration 2 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000922 - Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00001047 - Iteration 4 RMS(Cart)= 0.00000177 RMS(Int)= 0.00001133 - Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00001187 - Iteration 6 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001219 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84694 0.00447 0.00057 0.01058 0.01114 2.85808 - R2 2.24305 0.00351 0.00013 0.00268 0.00281 2.24586 - R3 2.50753 0.00336 0.00077 0.00641 0.00718 2.51471 - R4 2.87980 0.00248 -0.00130 0.00784 0.00654 2.88634 - R5 2.02805 0.00842 -0.00087 0.01477 0.01391 2.04195 - R6 2.05492 -0.00099 -0.00031 -0.00347 -0.00378 2.05114 - R7 2.04781 -0.00032 0.00029 -0.00050 -0.00021 2.04760 - R8 2.05003 -0.00051 -0.00023 -0.00168 -0.00191 2.04812 - R9 2.04427 0.00115 0.00039 0.00278 0.00317 2.04744 - R10 1.79706 0.00193 0.00053 0.00330 0.00384 1.80090 - A1 2.16569 -0.00095 0.00097 -0.00337 -0.00244 2.16326 - A2 1.98271 0.00351 -0.00057 0.00891 0.00831 1.99101 - A3 2.13477 -0.00256 -0.00040 -0.00546 -0.00590 2.12887 - A4 2.01265 0.00433 -0.00322 0.01691 0.01361 2.02626 - A5 1.83966 -0.00014 0.00173 0.01038 0.01201 1.85168 - A6 1.86858 -0.00258 0.00065 -0.02259 -0.02190 1.84668 - A7 1.94812 -0.00180 0.00067 -0.00161 -0.00114 1.94698 - A8 1.93891 -0.00082 -0.00023 -0.00549 -0.00566 1.93325 - A9 1.84532 0.00076 0.00081 0.00124 0.00211 1.84743 - A10 1.93945 0.00087 -0.00114 0.00488 0.00359 1.94303 - A11 1.93289 -0.00204 -0.00117 -0.01368 -0.01483 1.91806 - A12 1.92491 0.00296 0.00234 0.02252 0.02480 1.94971 - A13 1.89648 -0.00035 0.00028 -0.00995 -0.00974 1.88675 - A14 1.87611 -0.00084 -0.00066 0.00209 0.00121 1.87732 - A15 1.89237 -0.00064 0.00037 -0.00607 -0.00559 1.88678 - A16 1.88094 0.00076 0.00138 0.00179 0.00317 1.88411 - D1 -2.96137 -0.00045 -0.00004 -0.01612 -0.01621 -2.97758 - D2 -0.80448 -0.00007 0.00005 0.00052 0.00065 -0.80383 - D3 1.15471 -0.00036 0.00199 -0.00304 -0.00107 1.15364 - D4 0.17453 0.00050 0.00000 0.00000 0.00000 0.17453 - D5 2.33142 0.00088 0.00009 0.01664 0.01686 2.34828 - D6 -1.99258 0.00058 0.00204 0.01308 0.01514 -1.97744 - D7 -3.13555 -0.00066 0.00086 -0.01631 -0.01545 3.13218 - D8 0.00046 0.00027 0.00091 -0.00050 0.00042 0.00088 - D9 0.93393 0.00194 0.06102 0.01451 0.07557 1.00950 - D10 3.04354 0.00070 0.05981 -0.00405 0.05579 3.09934 - D11 -1.14481 0.00051 0.06105 -0.00580 0.05515 -1.08966 - D12 -1.16459 0.00035 0.06056 -0.01044 0.05017 -1.11442 - D13 0.94502 -0.00089 0.05935 -0.02900 0.03040 0.97542 - D14 3.03985 -0.00107 0.06059 -0.03075 0.02975 3.06961 - D15 3.06371 0.00108 0.05926 -0.00738 0.05193 3.11563 - D16 -1.10986 -0.00015 0.05805 -0.02595 0.03215 -1.07771 - D17 0.98497 -0.00034 0.05929 -0.02770 0.03151 1.01648 - Item Value Threshold Converged? - Maximum Force 0.008424 0.000450 NO - RMS Force 0.002192 0.000300 NO - Maximum Displacement 0.120194 0.001800 NO - RMS Displacement 0.035408 0.001200 NO - Predicted change in Energy=-4.013401D-04 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.042888 -0.099569 0.025060 - 2 6 0 -1.462035 -0.090627 -0.125192 - 3 6 0 -2.135252 1.279009 -0.063700 - 4 8 0 0.722568 -1.056874 -0.159421 - 5 8 0 0.558001 1.068774 0.399852 - 6 1 0 -1.673014 -0.595175 -1.057135 - 7 1 0 -1.841094 -0.741227 0.656578 - 8 1 0 -1.744678 1.944612 -0.824288 - 9 1 0 -3.201889 1.173270 -0.224210 - 10 1 0 -1.985076 1.756627 0.897140 - 11 1 0 1.502082 0.962880 0.475317 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.512431 0.000000 - 3 C 2.579273 1.527385 0.000000 - 4 O 1.188458 2.388995 3.692242 0.000000 - 5 O 1.330727 2.387556 2.740929 2.204144 0.000000 - 6 H 2.088322 1.080555 2.170978 2.599591 3.141491 - 7 H 2.088044 1.085417 2.164875 2.708847 3.016234 - 8 H 2.845252 2.170442 1.083545 3.941861 2.750989 - 9 H 3.494400 2.152750 1.083817 4.514323 3.812761 - 10 H 2.884202 2.175105 1.083459 4.045176 2.680984 - 11 H 1.860316 3.202573 3.690620 2.256090 0.952994 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.728118 0.000000 - 8 H 2.551445 3.068548 0.000000 - 9 H 2.481657 2.508555 1.754573 0.000000 - 10 H 3.073686 2.513538 1.748269 1.754528 0.000000 - 11 H 3.854501 3.756815 3.632385 4.760351 3.601144 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.654136 -0.101143 -0.006117 - 2 6 0 0.704942 -0.760778 -0.078472 - 3 6 0 1.910290 0.166859 0.061286 - 4 8 0 -1.679040 -0.698798 0.063259 - 5 8 0 -0.614649 1.228586 -0.039263 - 6 1 0 0.705552 -1.529585 0.680826 - 7 1 0 0.729705 -1.283352 -1.029489 - 8 1 0 1.881045 0.712792 0.996793 - 9 1 0 2.826109 -0.412266 0.037821 - 10 1 0 1.951290 0.894297 -0.740609 - 11 1 0 -1.510766 1.550187 0.002504 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0060707 3.9602192 2.9463244 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0312141361 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.56D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999985 -0.004281 -0.001266 -0.003327 Ang= -0.64 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522900. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843766696 A.U. after 12 cycles - NFock= 12 Conv=0.34D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000480780 0.000847756 -0.000355459 - 2 6 0.001602537 0.002189549 0.003035181 - 3 6 0.000583730 0.000257173 -0.000226250 - 4 8 -0.000182423 -0.000235055 -0.000067361 - 5 8 -0.000273455 -0.000498189 0.000155681 - 6 1 -0.000599004 -0.000797024 -0.002318872 - 7 1 -0.000490838 -0.000250116 0.000475614 - 8 1 -0.000257349 -0.000068232 -0.000447385 - 9 1 -0.000517556 -0.000358144 -0.000118080 - 10 1 0.000280899 -0.000771985 -0.000073363 - 11 1 -0.000627321 -0.000315733 -0.000059706 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003035181 RMS 0.000909681 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.002489066 RMS 0.000571028 - Search for a local minimum. - Step number 15 out of a maximum of 53 on scan point 2 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 14 15 - DE= -4.01D-04 DEPred=-4.01D-04 R= 1.00D+00 - TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 2.7941D+00 4.6799D-01 - Trust test= 1.00D+00 RLast= 1.56D-01 DXMaxT set to 1.66D+00 - ITU= 1 1 1 0 -1 1 0 1 1 0 1 1 1 -1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00214 0.01767 0.02255 0.04508 0.05962 - Eigenvalues --- 0.06521 0.06762 0.10585 0.13525 0.16020 - Eigenvalues --- 0.16555 0.16810 0.18705 0.21624 0.26366 - Eigenvalues --- 0.29723 0.39470 0.41303 0.44269 0.46410 - Eigenvalues --- 0.47829 0.47975 0.48842 0.55954 0.58169 - Eigenvalues --- 1.117651000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-8.22261200D-05 EMin= 2.14301259D-03 - Quartic linear search produced a step of 0.05947. - Iteration 1 RMS(Cart)= 0.02154620 RMS(Int)= 0.00037221 - Iteration 2 RMS(Cart)= 0.00038390 RMS(Int)= 0.00000469 - Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000469 - Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000074 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85808 -0.00063 0.00066 -0.00250 -0.00184 2.85625 - R2 2.24586 0.00010 0.00017 -0.00003 0.00014 2.24600 - R3 2.51471 -0.00104 0.00043 -0.00256 -0.00213 2.51258 - R4 2.88634 -0.00092 0.00039 -0.00301 -0.00262 2.88372 - R5 2.04195 0.00249 0.00083 0.00491 0.00574 2.04769 - R6 2.05114 0.00066 -0.00022 0.00082 0.00059 2.05174 - R7 2.04760 0.00018 -0.00001 0.00077 0.00076 2.04836 - R8 2.04812 0.00056 -0.00011 0.00128 0.00116 2.04928 - R9 2.04744 -0.00037 0.00019 -0.00088 -0.00069 2.04675 - R10 1.80090 -0.00059 0.00023 -0.00131 -0.00109 1.79981 - A1 2.16326 -0.00024 -0.00014 -0.00035 -0.00050 2.16276 - A2 1.99101 -0.00018 0.00049 -0.00160 -0.00111 1.98990 - A3 2.12887 0.00041 -0.00035 0.00196 0.00160 2.13047 - A4 2.02626 0.00081 0.00081 0.00242 0.00322 2.02948 - A5 1.85168 -0.00004 0.00071 0.00040 0.00111 1.85279 - A6 1.84668 -0.00014 -0.00130 0.00275 0.00145 1.84813 - A7 1.94698 -0.00066 -0.00007 -0.00424 -0.00433 1.94265 - A8 1.93325 -0.00022 -0.00034 -0.00260 -0.00293 1.93032 - A9 1.84743 0.00024 0.00013 0.00167 0.00179 1.84923 - A10 1.94303 0.00024 0.00021 0.00163 0.00184 1.94488 - A11 1.91806 -0.00034 -0.00088 -0.00276 -0.00365 1.91442 - A12 1.94971 -0.00094 0.00147 -0.00731 -0.00584 1.94386 - A13 1.88675 0.00002 -0.00058 0.00045 -0.00013 1.88662 - A14 1.87732 0.00055 0.00007 0.00511 0.00517 1.88250 - A15 1.88678 0.00053 -0.00033 0.00329 0.00295 1.88973 - A16 1.88411 -0.00067 0.00019 -0.00440 -0.00421 1.87990 - D1 -2.97758 0.00017 -0.00096 -0.00010 -0.00107 -2.97865 - D2 -0.80383 -0.00017 0.00004 -0.00368 -0.00364 -0.80747 - D3 1.15364 0.00003 -0.00006 -0.00046 -0.00053 1.15311 - D4 0.17453 0.00044 0.00000 0.00000 -0.00000 0.17453 - D5 2.34828 0.00010 0.00100 -0.00358 -0.00257 2.34571 - D6 -1.97744 0.00030 0.00090 -0.00036 0.00054 -1.97690 - D7 3.13218 -0.00021 -0.00092 -0.00431 -0.00523 3.12696 - D8 0.00088 0.00006 0.00002 -0.00419 -0.00417 -0.00329 - D9 1.00950 0.00010 0.00449 0.04234 0.04684 1.05633 - D10 3.09934 0.00006 0.00332 0.04214 0.04546 -3.13839 - D11 -1.08966 -0.00011 0.00328 0.03970 0.04298 -1.04668 - D12 -1.11442 0.00008 0.00298 0.04343 0.04642 -1.06801 - D13 0.97542 0.00004 0.00181 0.04323 0.04504 1.02046 - D14 3.06961 -0.00013 0.00177 0.04079 0.04256 3.11217 - D15 3.11563 0.00034 0.00309 0.04571 0.04879 -3.11876 - D16 -1.07771 0.00029 0.00191 0.04551 0.04741 -1.03029 - D17 1.01648 0.00012 0.00187 0.04306 0.04494 1.06141 - Item Value Threshold Converged? - Maximum Force 0.002489 0.000450 NO - RMS Force 0.000568 0.000300 NO - Maximum Displacement 0.068358 0.001800 NO - RMS Displacement 0.021552 0.001200 NO - Predicted change in Energy=-4.169133D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.043950 -0.098465 0.027718 - 2 6 0 -1.459190 -0.086917 -0.130233 - 3 6 0 -2.134799 1.279889 -0.066471 - 4 8 0 0.722848 -1.056389 -0.156901 - 5 8 0 0.556752 1.067036 0.410439 - 6 1 0 -1.667532 -0.585662 -1.069390 - 7 1 0 -1.844746 -0.740210 0.646534 - 8 1 0 -1.776022 1.936058 -0.851109 - 9 1 0 -3.206137 1.163895 -0.188037 - 10 1 0 -1.951553 1.766890 0.883446 - 11 1 0 1.498928 0.955576 0.494004 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.511460 0.000000 - 3 C 2.579860 1.525999 0.000000 - 4 O 1.188530 2.387860 3.692224 0.000000 - 5 O 1.329600 2.384944 2.741751 2.204177 0.000000 - 6 H 2.090496 1.083590 2.168978 2.601563 3.141456 - 7 H 2.088526 1.085732 2.161784 2.708877 3.014809 - 8 H 2.867738 2.170823 1.083945 3.959926 2.790796 - 9 H 3.493303 2.149348 1.084434 4.513042 3.811415 - 10 H 2.862490 2.169462 1.083093 4.025623 2.646720 - 11 H 1.856176 3.197957 3.690974 2.252550 0.952419 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.731960 0.000000 - 8 H 2.533474 3.067584 0.000000 - 9 H 2.490991 2.485058 1.755315 0.000000 - 10 H 3.070624 2.520533 1.751602 1.756604 0.000000 - 11 H 3.853061 3.752215 3.673687 4.758804 3.565911 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.654474 -0.100438 -0.005558 - 2 6 0 0.704646 -0.757706 -0.078377 - 3 6 0 1.910638 0.166867 0.060978 - 4 8 0 -1.678350 -0.700129 0.062661 - 5 8 0 -0.615419 1.228187 -0.038194 - 6 1 0 0.708537 -1.527544 0.684185 - 7 1 0 0.731670 -1.280013 -1.029839 - 8 1 0 1.909204 0.678444 1.016605 - 9 1 0 2.824903 -0.412015 -0.009807 - 10 1 0 1.923647 0.918908 -0.718353 - 11 1 0 -1.512673 1.545423 -0.000785 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0199113 3.9599308 2.9476511 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0842017603 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.55D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999998 -0.001844 -0.000660 -0.000247 Ang= -0.23 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522915. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843798147 A.U. after 11 cycles - NFock= 11 Conv=0.35D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000522547 0.000196857 -0.000720758 - 2 6 0.000359579 0.000432807 0.000482792 - 3 6 0.000245484 0.000142923 -0.000012988 - 4 8 0.000104353 -0.000009364 0.000037300 - 5 8 0.000185693 -0.000328946 0.000338577 - 6 1 -0.000071642 -0.000359726 -0.000221881 - 7 1 -0.000127934 -0.000324383 0.000228764 - 8 1 -0.000037120 -0.000022269 0.000081881 - 9 1 -0.000116606 0.000084799 -0.000051980 - 10 1 -0.000251212 -0.000000112 -0.000199521 - 11 1 0.000231952 0.000187413 0.000037812 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000720758 RMS 0.000264838 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000407974 RMS 0.000184436 - Search for a local minimum. - Step number 16 out of a maximum of 53 on scan point 2 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 14 15 16 - DE= -3.15D-05 DEPred=-4.17D-05 R= 7.54D-01 - TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.7941D+00 4.1374D-01 - Trust test= 7.54D-01 RLast= 1.38D-01 DXMaxT set to 1.66D+00 - ITU= 1 1 1 1 0 -1 1 0 1 1 0 1 1 1 -1 0 - Eigenvalues --- 0.00285 0.01775 0.02254 0.04466 0.05897 - Eigenvalues --- 0.06391 0.06798 0.10708 0.13551 0.16421 - Eigenvalues --- 0.16522 0.16799 0.18875 0.21104 0.26234 - Eigenvalues --- 0.29455 0.37048 0.41102 0.44720 0.46483 - Eigenvalues --- 0.47324 0.47907 0.49190 0.56268 0.56588 - Eigenvalues --- 1.117501000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 - RFO step: Lambda=-9.51991939D-06. - DidBck=T Rises=F RFO-DIIS coefs: 0.68992 0.31008 - Iteration 1 RMS(Cart)= 0.00685735 RMS(Int)= 0.00003628 - Iteration 2 RMS(Cart)= 0.00003750 RMS(Int)= 0.00000153 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 - Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000037 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85625 -0.00003 0.00057 -0.00090 -0.00033 2.85592 - R2 2.24600 0.00006 -0.00004 0.00020 0.00015 2.24615 - R3 2.51258 0.00015 0.00066 -0.00052 0.00014 2.51272 - R4 2.88372 0.00025 0.00081 -0.00012 0.00070 2.88442 - R5 2.04769 0.00037 -0.00178 0.00277 0.00100 2.04868 - R6 2.05174 0.00040 -0.00018 0.00071 0.00053 2.05226 - R7 2.04836 -0.00009 -0.00023 -0.00000 -0.00024 2.04812 - R8 2.04928 0.00011 -0.00036 0.00055 0.00019 2.04947 - R9 2.04675 -0.00022 0.00021 -0.00054 -0.00033 2.04642 - R10 1.79981 0.00021 0.00034 -0.00007 0.00026 1.80008 - A1 2.16276 -0.00010 0.00016 -0.00062 -0.00046 2.16229 - A2 1.98990 0.00041 0.00035 0.00068 0.00102 1.99092 - A3 2.13047 -0.00031 -0.00050 -0.00007 -0.00056 2.12990 - A4 2.02948 0.00028 -0.00100 0.00260 0.00160 2.03109 - A5 1.85279 -0.00018 -0.00034 -0.00032 -0.00067 1.85212 - A6 1.84813 -0.00008 -0.00045 -0.00026 -0.00071 1.84742 - A7 1.94265 -0.00007 0.00134 -0.00080 0.00055 1.94320 - A8 1.93032 0.00008 0.00091 -0.00077 0.00014 1.93046 - A9 1.84923 -0.00006 -0.00056 -0.00068 -0.00123 1.84800 - A10 1.94488 -0.00002 -0.00057 0.00072 0.00015 1.94502 - A11 1.91442 0.00006 0.00113 -0.00117 -0.00003 1.91438 - A12 1.94386 0.00026 0.00181 -0.00037 0.00144 1.94530 - A13 1.88662 -0.00007 0.00004 -0.00077 -0.00073 1.88589 - A14 1.88250 -0.00009 -0.00160 0.00165 0.00004 1.88254 - A15 1.88973 -0.00017 -0.00091 -0.00005 -0.00096 1.88877 - A16 1.87990 0.00038 0.00131 0.00028 0.00159 1.88149 - D1 -2.97865 0.00012 0.00033 -0.00075 -0.00042 -2.97907 - D2 -0.80747 0.00007 0.00113 -0.00026 0.00087 -0.80660 - D3 1.15311 -0.00011 0.00016 -0.00127 -0.00111 1.15200 - D4 0.17453 0.00032 0.00000 0.00000 0.00000 0.17453 - D5 2.34571 0.00028 0.00080 0.00049 0.00129 2.34700 - D6 -1.97690 0.00009 -0.00017 -0.00052 -0.00069 -1.97758 - D7 3.12696 -0.00006 0.00162 -0.00053 0.00109 3.12805 - D8 -0.00329 0.00013 0.00129 0.00021 0.00150 -0.00179 - D9 1.05633 -0.00009 -0.01452 0.00102 -0.01350 1.04283 - D10 -3.13839 -0.00014 -0.01410 -0.00025 -0.01435 3.13045 - D11 -1.04668 -0.00014 -0.01333 -0.00132 -0.01465 -1.06133 - D12 -1.06801 0.00000 -0.01439 0.00012 -0.01427 -1.08228 - D13 1.02046 -0.00005 -0.01397 -0.00115 -0.01511 1.00535 - D14 3.11217 -0.00006 -0.01320 -0.00222 -0.01542 3.09675 - D15 -3.11876 0.00007 -0.01513 0.00196 -0.01317 -3.13193 - D16 -1.03029 0.00002 -0.01470 0.00068 -0.01402 -1.04431 - D17 1.06141 0.00001 -0.01393 -0.00038 -0.01432 1.04710 - Item Value Threshold Converged? - Maximum Force 0.000409 0.000450 YES - RMS Force 0.000171 0.000300 YES - Maximum Displacement 0.024697 0.001800 NO - RMS Displacement 0.006857 0.001200 NO - Predicted change in Energy=-4.770211D-06 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.044359 -0.098531 0.027009 - 2 6 0 -1.458878 -0.086290 -0.128279 - 3 6 0 -2.135873 1.280296 -0.065659 - 4 8 0 0.721896 -1.057610 -0.157136 - 5 8 0 0.559829 1.066737 0.407100 - 6 1 0 -1.668656 -0.587812 -1.066244 - 7 1 0 -1.842791 -0.739062 0.650126 - 8 1 0 -1.769320 1.940042 -0.843500 - 9 1 0 -3.205825 1.164455 -0.199810 - 10 1 0 -1.964622 1.763897 0.888029 - 11 1 0 1.502383 0.955578 0.488364 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.511286 0.000000 - 3 C 2.581310 1.526368 0.000000 - 4 O 1.188612 2.387482 3.693374 0.000000 - 5 O 1.329673 2.385641 2.745163 2.203969 0.000000 - 6 H 2.090220 1.084117 2.170090 2.600370 3.142359 - 7 H 2.088035 1.086010 2.162418 2.707538 3.015387 - 8 H 2.864088 2.171160 1.083819 3.957672 2.784169 - 9 H 3.494320 2.149721 1.084533 4.512913 3.815500 - 10 H 2.871584 2.170679 1.082920 4.033689 2.662739 - 11 H 1.857372 3.199189 3.694495 2.253610 0.952559 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.731799 0.000000 - 8 H 2.539645 3.068211 0.000000 - 9 H 2.486772 2.490709 1.754827 0.000000 - 10 H 3.072021 2.517190 1.751389 1.755935 0.000000 - 11 H 3.854134 3.753421 3.667025 4.762818 3.582351 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.654493 -0.100449 -0.005447 - 2 6 0 0.704979 -0.756591 -0.078233 - 3 6 0 1.912045 0.167245 0.060756 - 4 8 0 -1.677715 -0.701450 0.062467 - 5 8 0 -0.617829 1.228315 -0.038161 - 6 1 0 0.708348 -1.527412 0.684088 - 7 1 0 0.731392 -1.279469 -1.029715 - 8 1 0 1.904253 0.689112 1.010628 - 9 1 0 2.825683 -0.414384 0.004308 - 10 1 0 1.934718 0.910570 -0.726435 - 11 1 0 -1.515232 1.545433 0.000226 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0171911 3.9563113 2.9453430 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0439672224 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.55D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 0.000498 0.000153 -0.000244 Ang= 0.07 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522915. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843802829 A.U. after 9 cycles - NFock= 9 Conv=0.90D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000029211 0.000167548 -0.000567859 - 2 6 0.000057675 0.000174986 0.000420208 - 3 6 0.000173520 -0.000044414 -0.000262554 - 4 8 -0.000032638 0.000025979 -0.000009251 - 5 8 -0.000046694 -0.000109770 0.000310107 - 6 1 -0.000002545 -0.000037805 0.000024636 - 7 1 -0.000122038 -0.000163959 0.000117524 - 8 1 0.000010526 -0.000003980 0.000013999 - 9 1 -0.000060093 -0.000002902 0.000005268 - 10 1 -0.000006434 -0.000014990 -0.000050991 - 11 1 -0.000000490 0.000009307 -0.000001089 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000567859 RMS 0.000159517 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000325435 RMS 0.000090161 - Search for a local minimum. - Step number 17 out of a maximum of 53 on scan point 2 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 14 15 16 17 - DE= -4.68D-06 DEPred=-4.77D-06 R= 9.82D-01 - TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 2.7941D+00 1.2974D-01 - Trust test= 9.82D-01 RLast= 4.32D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 1 1 1 0 -1 1 0 1 1 0 1 1 1 -1 0 - Eigenvalues --- 0.00294 0.01773 0.02251 0.04521 0.05723 - Eigenvalues --- 0.06502 0.06800 0.10690 0.13487 0.16298 - Eigenvalues --- 0.16550 0.16768 0.18746 0.21739 0.26087 - Eigenvalues --- 0.29121 0.39090 0.41114 0.45016 0.46203 - Eigenvalues --- 0.46940 0.47920 0.49382 0.54164 0.56105 - Eigenvalues --- 1.118061000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 - RFO step: Lambda=-2.97332721D-07. - DidBck=F Rises=F RFO-DIIS coefs: 0.96404 0.03078 0.00518 - Iteration 1 RMS(Cart)= 0.00039039 RMS(Int)= 0.00000008 - Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 - Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000020 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85592 -0.00008 0.00002 -0.00023 -0.00020 2.85571 - R2 2.24615 -0.00004 -0.00001 0.00001 -0.00000 2.24615 - R3 2.51272 -0.00002 0.00001 -0.00005 -0.00004 2.51268 - R4 2.88442 -0.00012 -0.00001 -0.00026 -0.00028 2.88414 - R5 2.04868 -0.00000 -0.00007 0.00006 -0.00001 2.04868 - R6 2.05226 0.00023 -0.00002 0.00043 0.00041 2.05267 - R7 2.04812 -0.00001 0.00000 -0.00002 -0.00002 2.04810 - R8 2.04947 0.00006 -0.00001 0.00014 0.00013 2.04960 - R9 2.04642 -0.00005 0.00002 -0.00014 -0.00013 2.04630 - R10 1.80008 -0.00000 -0.00000 0.00000 -0.00000 1.80007 - A1 2.16229 -0.00001 0.00002 -0.00003 -0.00001 2.16228 - A2 1.99092 -0.00001 -0.00003 0.00003 -0.00000 1.99092 - A3 2.12990 0.00002 0.00001 0.00000 0.00001 2.12992 - A4 2.03109 -0.00010 -0.00007 -0.00025 -0.00033 2.03076 - A5 1.85212 0.00002 0.00002 -0.00007 -0.00005 1.85206 - A6 1.84742 0.00006 0.00002 0.00044 0.00046 1.84787 - A7 1.94320 -0.00008 0.00000 0.00022 0.00022 1.94342 - A8 1.93046 0.00014 0.00001 0.00013 0.00014 1.93060 - A9 1.84800 -0.00004 0.00003 -0.00050 -0.00046 1.84753 - A10 1.94502 -0.00001 -0.00001 -0.00008 -0.00009 1.94493 - A11 1.91438 0.00001 0.00002 0.00009 0.00011 1.91450 - A12 1.94530 0.00001 -0.00002 0.00007 0.00005 1.94535 - A13 1.88589 0.00001 0.00003 0.00005 0.00008 1.88597 - A14 1.88254 -0.00001 -0.00003 -0.00005 -0.00008 1.88246 - A15 1.88877 -0.00001 0.00002 -0.00009 -0.00007 1.88870 - A16 1.88149 0.00002 -0.00004 0.00020 0.00017 1.88165 - D1 -2.97907 0.00014 0.00002 0.00028 0.00030 -2.97877 - D2 -0.80660 -0.00001 -0.00001 0.00033 0.00032 -0.80628 - D3 1.15200 -0.00002 0.00004 -0.00007 -0.00003 1.15198 - D4 0.17453 0.00033 -0.00000 0.00000 0.00000 0.17453 - D5 2.34700 0.00018 -0.00003 0.00006 0.00002 2.34702 - D6 -1.97758 0.00016 0.00002 -0.00035 -0.00033 -1.97791 - D7 3.12805 -0.00009 -0.00001 0.00035 0.00034 3.12839 - D8 -0.00179 0.00009 -0.00003 0.00008 0.00005 -0.00174 - D9 1.04283 -0.00008 0.00024 -0.00024 0.00000 1.04283 - D10 3.13045 -0.00007 0.00028 -0.00016 0.00012 3.13057 - D11 -1.06133 -0.00007 0.00030 -0.00017 0.00014 -1.06119 - D12 -1.08228 0.00003 0.00027 -0.00013 0.00014 -1.08213 - D13 1.00535 0.00004 0.00031 -0.00005 0.00026 1.00561 - D14 3.09675 0.00004 0.00033 -0.00006 0.00028 3.09703 - D15 -3.13193 0.00004 0.00022 0.00027 0.00049 -3.13144 - D16 -1.04431 0.00005 0.00026 0.00035 0.00061 -1.04370 - D17 1.04710 0.00005 0.00028 0.00034 0.00062 1.04772 - Item Value Threshold Converged? - Maximum Force 0.000226 0.000450 YES - RMS Force 0.000049 0.000300 YES - Maximum Displacement 0.001030 0.001800 YES - RMS Displacement 0.000390 0.001200 YES - Predicted change in Energy=-1.492038D-07 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5113 -DE/DX = -0.0001 ! - ! R2 R(1,4) 1.1886 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.3297 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5264 -DE/DX = -0.0001 ! - ! R5 R(2,6) 1.0841 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.086 -DE/DX = 0.0002 ! - ! R7 R(3,8) 1.0838 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0845 -DE/DX = 0.0001 ! - ! R9 R(3,10) 1.0829 -DE/DX = -0.0001 ! - ! R10 R(5,11) 0.9526 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 123.8903 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 114.0715 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 122.0345 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 116.3727 -DE/DX = -0.0001 ! - ! A5 A(1,2,6) 106.1184 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 105.8493 -DE/DX = 0.0001 ! - ! A7 A(3,2,6) 111.3371 -DE/DX = -0.0001 ! - ! A8 A(3,2,7) 110.6069 -DE/DX = 0.0001 ! - ! A9 A(6,2,7) 105.8823 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.4416 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 109.686 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.4577 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.0533 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 107.8615 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.2187 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 107.8012 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) -170.688 -DE/DX = 0.0001 ! - ! D2 D(4,1,2,6) -46.2148 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) 66.005 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) 9.9999 -DE/DX = 0.0003 ! - ! D5 D(5,1,2,6) 134.4731 -DE/DX = 0.0002 ! - ! D6 D(5,1,2,7) -113.3072 -DE/DX = 0.0002 ! - ! D7 D(2,1,5,11) 179.2241 -DE/DX = -0.0001 ! - ! D8 D(4,1,5,11) -0.1023 -DE/DX = 0.0001 ! - ! D9 D(1,2,3,8) 59.7497 -DE/DX = -0.0001 ! - ! D10 D(1,2,3,9) 179.3616 -DE/DX = -0.0001 ! - ! D11 D(1,2,3,10) -60.8097 -DE/DX = -0.0001 ! - ! D12 D(6,2,3,8) -62.0098 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 57.6021 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 177.4308 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) -179.4464 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -59.8344 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 59.9942 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02299818 RMS(Int)= 0.02012289 - Iteration 2 RMS(Cart)= 0.00054305 RMS(Int)= 0.02011896 - Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.02011896 - Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.02011896 - Iteration 1 RMS(Cart)= 0.01316525 RMS(Int)= 0.01149594 - Iteration 2 RMS(Cart)= 0.00753516 RMS(Int)= 0.01282619 - Iteration 3 RMS(Cart)= 0.00430996 RMS(Int)= 0.01456238 - Iteration 4 RMS(Cart)= 0.00246441 RMS(Int)= 0.01577121 - Iteration 5 RMS(Cart)= 0.00140889 RMS(Int)= 0.01651630 - Iteration 6 RMS(Cart)= 0.00080538 RMS(Int)= 0.01695733 - Iteration 7 RMS(Cart)= 0.00046036 RMS(Int)= 0.01721393 - Iteration 8 RMS(Cart)= 0.00026314 RMS(Int)= 0.01736201 - Iteration 9 RMS(Cart)= 0.00015041 RMS(Int)= 0.01744709 - Iteration 10 RMS(Cart)= 0.00008597 RMS(Int)= 0.01749586 - Iteration 11 RMS(Cart)= 0.00004914 RMS(Int)= 0.01752379 - Iteration 12 RMS(Cart)= 0.00002809 RMS(Int)= 0.01753976 - Iteration 13 RMS(Cart)= 0.00001605 RMS(Int)= 0.01754890 - Iteration 14 RMS(Cart)= 0.00000918 RMS(Int)= 0.01755412 - Iteration 15 RMS(Cart)= 0.00000524 RMS(Int)= 0.01755711 - Iteration 16 RMS(Cart)= 0.00000300 RMS(Int)= 0.01755882 - Iteration 17 RMS(Cart)= 0.00000171 RMS(Int)= 0.01755979 - Iteration 18 RMS(Cart)= 0.00000098 RMS(Int)= 0.01756035 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.049135 -0.082589 -0.011584 - 2 6 0 -1.459734 -0.084895 -0.097689 - 3 6 0 -2.139148 1.281745 -0.082115 - 4 8 0 0.728004 -1.031172 -0.240298 - 5 8 0 0.559841 1.043303 0.479082 - 6 1 0 -1.709384 -0.564872 -1.037253 - 7 1 0 -1.797784 -0.761988 0.681670 - 8 1 0 -1.787416 1.908308 -0.893634 - 9 1 0 -3.210999 1.158233 -0.192981 - 10 1 0 -1.953096 1.806152 0.846955 - 11 1 0 1.503079 0.929476 0.547847 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.511326 0.000000 - 3 C 2.579722 1.526287 0.000000 - 4 O 1.188689 2.387881 3.687163 0.000000 - 5 O 1.330115 2.384152 2.767010 2.202097 0.000000 - 6 H 2.092124 1.084197 2.122964 2.606422 3.167788 - 7 H 2.086455 1.086340 2.208335 2.702238 2.976325 - 8 H 2.848614 2.171120 1.083909 3.923611 2.853454 - 9 H 3.492996 2.149739 1.084625 4.506826 3.831986 - 10 H 2.883290 2.170673 1.082955 4.052262 2.651815 - 11 H 1.857738 3.197487 3.713053 2.250789 0.952566 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.732445 0.000000 - 8 H 2.478575 3.100350 0.000000 - 9 H 2.436541 2.539575 1.755026 0.000000 - 10 H 3.038320 2.578136 1.751439 1.756015 0.000000 - 11 H 3.881434 3.711421 3.723350 4.777414 3.578152 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.650282 -0.101671 0.020020 - 2 6 0 0.710536 -0.738946 -0.141717 - 3 6 0 1.914066 0.169292 0.095290 - 4 8 0 -1.665357 -0.715525 0.096102 - 5 8 0 -0.638266 1.225560 -0.066700 - 6 1 0 0.757638 -1.542490 0.584631 - 7 1 0 0.696646 -1.218828 -1.116219 - 8 1 0 1.894774 0.601255 1.089219 - 9 1 0 2.829543 -0.403720 -0.004558 - 10 1 0 1.943834 0.982230 -0.619578 - 11 1 0 -1.539371 1.529217 -0.010267 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.9752672 3.9427660 2.9494983 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.9739004385 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.70D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999964 -0.007613 -0.000886 -0.003675 Ang= -0.97 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522901. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.842593987 A.U. after 12 cycles - NFock= 12 Conv=0.69D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000783631 -0.005265746 0.015236626 - 2 6 0.001237560 0.002137609 -0.016219272 - 3 6 -0.000765398 -0.000225405 0.008855203 - 4 8 0.000303223 0.001591733 -0.006004096 - 5 8 -0.000113550 0.002051465 -0.004180204 - 6 1 0.002138014 -0.004987270 0.001033389 - 7 1 -0.002017026 0.004616374 0.001711530 - 8 1 0.000639350 -0.001058367 -0.000269992 - 9 1 0.000043761 0.000139772 -0.000063584 - 10 1 -0.000618391 0.001044767 -0.000181803 - 11 1 -0.000063911 -0.000044931 0.000082202 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.016219272 RMS 0.004706706 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006290130 RMS 0.002157215 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 3 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00294 0.01773 0.02255 0.04556 0.05714 - Eigenvalues --- 0.06513 0.06800 0.10682 0.13512 0.16302 - Eigenvalues --- 0.16544 0.16771 0.18726 0.21615 0.26043 - Eigenvalues --- 0.29089 0.39103 0.41085 0.44992 0.46205 - Eigenvalues --- 0.46940 0.47919 0.49350 0.54169 0.56094 - Eigenvalues --- 1.118031000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.51539434D-03 EMin= 2.94317750D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03613614 RMS(Int)= 0.00138721 - Iteration 2 RMS(Cart)= 0.00158394 RMS(Int)= 0.00047079 - Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00047079 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047079 - Iteration 1 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000400 - Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000447 - Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000507 - Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000549 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85599 -0.00037 0.00000 -0.00187 -0.00187 2.85412 - R2 2.24630 0.00006 0.00000 -0.00020 -0.00020 2.24609 - R3 2.51355 0.00012 0.00000 -0.00019 -0.00019 2.51336 - R4 2.88426 0.00031 0.00000 0.00107 0.00107 2.88533 - R5 2.04883 0.00082 0.00000 0.00016 0.00016 2.04899 - R6 2.05288 -0.00102 0.00000 0.00072 0.00072 2.05361 - R7 2.04829 -0.00020 0.00000 -0.00048 -0.00048 2.04781 - R8 2.04964 -0.00005 0.00000 0.00057 0.00057 2.05021 - R9 2.04649 0.00024 0.00000 -0.00010 -0.00010 2.04639 - R10 1.80009 -0.00005 0.00000 0.00043 0.00043 1.80052 - A1 2.16277 0.00027 0.00000 0.00363 0.00266 2.16543 - A2 1.98848 -0.00056 0.00000 0.00029 -0.00068 1.98779 - A3 2.12607 0.00086 0.00000 0.00435 0.00338 2.12945 - A4 2.02915 -0.00000 0.00000 -0.00123 -0.00222 2.02693 - A5 1.85453 -0.00251 0.00000 -0.00263 -0.00350 1.85103 - A6 1.84497 0.00256 0.00000 0.00486 0.00368 1.84866 - A7 1.87836 0.00590 0.00000 0.06359 0.06384 1.94220 - A8 1.99571 -0.00572 0.00000 -0.06275 -0.06261 1.93311 - A9 1.84848 -0.00019 0.00000 0.00139 0.00246 1.85095 - A10 1.94497 -0.00224 0.00000 -0.01383 -0.01381 1.93116 - A11 1.91441 0.00019 0.00000 0.00686 0.00684 1.92125 - A12 1.94536 0.00212 0.00000 0.00589 0.00587 1.95123 - A13 1.88597 0.00057 0.00000 -0.00099 -0.00097 1.88500 - A14 1.88246 0.00005 0.00000 0.00257 0.00258 1.88504 - A15 1.88874 -0.00071 0.00000 -0.00046 -0.00050 1.88823 - A16 1.88145 -0.00003 0.00000 -0.00012 -0.00012 1.88133 - D1 -2.90713 -0.00078 0.00000 0.08063 0.08062 -2.82651 - D2 -0.81790 0.00489 0.00000 0.15899 0.15884 -0.65906 - D3 1.14122 0.00472 0.00000 0.16153 0.16171 1.30293 - D4 0.34906 -0.00629 0.00000 0.00000 0.00000 0.34906 - D5 2.43829 -0.00061 0.00000 0.07835 0.07822 2.51651 - D6 -1.88577 -0.00078 0.00000 0.08090 0.08108 -1.80469 - D7 3.07817 0.00258 0.00000 0.03386 0.03387 3.11204 - D8 0.04847 -0.00275 0.00000 -0.04483 -0.04484 0.00363 - D9 1.01005 0.00107 0.00000 0.02882 0.02873 1.03878 - D10 3.09776 0.00049 0.00000 0.02331 0.02320 3.12096 - D11 -1.09401 0.00108 0.00000 0.03101 0.03093 -1.06308 - D12 -1.06626 -0.00008 0.00000 -0.01406 -0.01462 -1.08087 - D13 1.02145 -0.00065 0.00000 -0.01957 -0.02015 1.00131 - D14 3.11287 -0.00006 0.00000 -0.01187 -0.01241 3.10046 - D15 -3.11441 -0.00043 0.00000 -0.02150 -0.02085 -3.13526 - D16 -1.02670 -0.00101 0.00000 -0.02701 -0.02638 -1.05308 - D17 1.06472 -0.00042 0.00000 -0.01931 -0.01864 1.04607 - Item Value Threshold Converged? - Maximum Force 0.004462 0.000450 NO - RMS Force 0.001602 0.000300 NO - Maximum Displacement 0.136301 0.001800 NO - RMS Displacement 0.036236 0.001200 NO - Predicted change in Energy=-1.367491D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.046586 -0.086598 -0.003694 - 2 6 0 -1.459842 -0.087280 -0.112273 - 3 6 0 -2.136837 1.280975 -0.083370 - 4 8 0 0.736826 -1.003647 -0.312425 - 5 8 0 0.548868 1.031013 0.513601 - 6 1 0 -1.694467 -0.623208 -1.025179 - 7 1 0 -1.817158 -0.711108 0.702668 - 8 1 0 -1.783967 1.899235 -0.900406 - 9 1 0 -3.210701 1.167520 -0.188295 - 10 1 0 -1.941406 1.806821 0.842899 - 11 1 0 1.494597 0.927978 0.566475 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.510336 0.000000 - 3 C 2.577584 1.526853 0.000000 - 4 O 1.188582 2.388544 3.678302 0.000000 - 5 O 1.330014 2.382691 2.762583 2.203971 0.000000 - 6 H 2.088695 1.084281 2.169933 2.562018 3.183841 - 7 H 2.088661 1.086723 2.165282 2.763844 2.944285 - 8 H 2.845795 2.161585 1.083656 3.889324 2.862752 - 9 H 3.495254 2.155413 1.084927 4.506922 3.826963 - 10 H 2.872954 2.175288 1.082904 4.050485 2.629026 - 11 H 1.857739 3.196898 3.705970 2.253410 0.952793 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.734427 0.000000 - 8 H 2.527112 3.063469 0.000000 - 9 H 2.491194 2.503002 1.754445 0.000000 - 10 H 3.075018 2.524890 1.752838 1.755898 0.000000 - 11 H 3.887115 3.697685 3.720761 4.771466 3.557371 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.651287 -0.102996 -0.007902 - 2 6 0 0.710724 -0.738618 -0.156314 - 3 6 0 1.909041 0.167187 0.117241 - 4 8 0 -1.661713 -0.715770 0.119661 - 5 8 0 -0.635774 1.225349 -0.072690 - 6 1 0 0.711967 -1.601761 0.499922 - 7 1 0 0.747780 -1.131055 -1.169026 - 8 1 0 1.873653 0.552401 1.129501 - 9 1 0 2.832020 -0.391529 0.003176 - 10 1 0 1.938562 1.010795 -0.561092 - 11 1 0 -1.534955 1.531077 0.003600 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.9337813 3.9520803 2.9595608 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0290466588 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.62D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999977 -0.006665 0.001400 -0.000017 Ang= -0.78 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522944. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843950158 A.U. after 11 cycles - NFock= 11 Conv=0.79D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000014229 -0.000578957 0.001479944 - 2 6 -0.000612505 -0.000687382 -0.000883543 - 3 6 0.000535225 0.000058276 -0.000524555 - 4 8 -0.000006706 0.000443792 -0.000786634 - 5 8 0.000291226 0.000074079 -0.000085414 - 6 1 -0.000139767 0.000146712 0.000716125 - 7 1 -0.000076359 0.000275581 0.000407048 - 8 1 -0.000434312 0.001177802 -0.000007662 - 9 1 0.000415381 -0.000542028 -0.000106545 - 10 1 0.000296621 -0.000454030 -0.000210766 - 11 1 -0.000283033 0.000086155 0.000002003 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001479944 RMS 0.000519713 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001919424 RMS 0.000451428 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 3 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.36D-03 DEPred=-1.37D-03 R= 9.92D-01 - TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 2.7941D+00 8.8303D-01 - Trust test= 9.92D-01 RLast= 2.94D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00294 0.01774 0.02138 0.04460 0.05729 - Eigenvalues --- 0.06531 0.06818 0.10681 0.13570 0.16345 - Eigenvalues --- 0.16758 0.17322 0.18824 0.21814 0.26090 - Eigenvalues --- 0.29121 0.39174 0.41115 0.45017 0.46203 - Eigenvalues --- 0.46941 0.47943 0.49370 0.54181 0.56104 - Eigenvalues --- 1.118091000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-7.32907024D-05 EMin= 2.94238172D-03 - Quartic linear search produced a step of 0.08552. - Iteration 1 RMS(Cart)= 0.00703592 RMS(Int)= 0.00006668 - Iteration 2 RMS(Cart)= 0.00004701 RMS(Int)= 0.00005171 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005171 - Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000069 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85412 0.00006 -0.00016 0.00058 0.00042 2.85455 - R2 2.24609 -0.00014 -0.00002 -0.00020 -0.00022 2.24588 - R3 2.51336 0.00011 -0.00002 -0.00009 -0.00010 2.51326 - R4 2.88533 -0.00016 0.00009 0.00002 0.00011 2.88544 - R5 2.04899 -0.00065 0.00001 -0.00226 -0.00225 2.04674 - R6 2.05361 0.00017 0.00006 0.00073 0.00079 2.05440 - R7 2.04781 0.00054 -0.00004 0.00109 0.00105 2.04886 - R8 2.05021 -0.00034 0.00005 -0.00081 -0.00076 2.04945 - R9 2.04639 -0.00035 -0.00001 -0.00098 -0.00099 2.04540 - R10 1.80052 -0.00029 0.00004 -0.00100 -0.00096 1.79955 - A1 2.16543 0.00010 0.00023 0.00093 0.00104 2.16647 - A2 1.98779 -0.00015 -0.00006 -0.00048 -0.00066 1.98713 - A3 2.12945 0.00007 0.00029 -0.00021 -0.00003 2.12942 - A4 2.02693 -0.00043 -0.00019 -0.00146 -0.00175 2.02518 - A5 1.85103 0.00037 -0.00030 0.00451 0.00413 1.85515 - A6 1.84866 0.00014 0.00032 -0.00139 -0.00120 1.84746 - A7 1.94220 0.00002 0.00546 -0.00003 0.00545 1.94765 - A8 1.93311 -0.00005 -0.00535 -0.00221 -0.00756 1.92554 - A9 1.85095 0.00000 0.00021 0.00093 0.00125 1.85219 - A10 1.93116 0.00192 -0.00118 0.01478 0.01362 1.94478 - A11 1.92125 -0.00101 0.00059 -0.00716 -0.00659 1.91466 - A12 1.95123 -0.00081 0.00050 -0.00658 -0.00609 1.94514 - A13 1.88500 -0.00030 -0.00008 -0.00090 -0.00097 1.88403 - A14 1.88504 -0.00046 0.00022 -0.00209 -0.00185 1.88319 - A15 1.88823 0.00066 -0.00004 0.00196 0.00187 1.89010 - A16 1.88133 0.00010 -0.00001 0.00031 0.00030 1.88163 - D1 -2.82651 0.00038 0.00690 0.00801 0.01491 -2.81160 - D2 -0.65906 0.00041 0.01358 0.01054 0.02411 -0.63495 - D3 1.30293 0.00063 0.01383 0.01292 0.02677 1.32970 - D4 0.34906 -0.00012 0.00000 0.00000 0.00000 0.34906 - D5 2.51651 -0.00009 0.00669 0.00253 0.00920 2.52571 - D6 -1.80469 0.00013 0.00693 0.00491 0.01186 -1.79283 - D7 3.11204 0.00025 0.00290 0.00416 0.00705 3.11909 - D8 0.00363 -0.00024 -0.00384 -0.00369 -0.00753 -0.00389 - D9 1.03878 0.00011 0.00246 -0.00354 -0.00109 1.03768 - D10 3.12096 0.00031 0.00198 0.00010 0.00205 3.12301 - D11 -1.06308 -0.00008 0.00265 -0.00660 -0.00395 -1.06703 - D12 -1.08087 -0.00009 -0.00125 -0.00849 -0.00979 -1.09066 - D13 1.00131 0.00011 -0.00172 -0.00485 -0.00664 0.99467 - D14 3.10046 -0.00027 -0.00106 -0.01155 -0.01264 3.08781 - D15 -3.13526 -0.00007 -0.00178 -0.00822 -0.00993 3.13799 - D16 -1.05308 0.00013 -0.00226 -0.00458 -0.00679 -1.05987 - D17 1.04607 -0.00026 -0.00159 -0.01128 -0.01279 1.03328 - Item Value Threshold Converged? - Maximum Force 0.001919 0.000450 NO - RMS Force 0.000456 0.000300 NO - Maximum Displacement 0.020866 0.001800 NO - RMS Displacement 0.007038 0.001200 NO - Predicted change in Energy=-4.512487D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.046221 -0.088769 -0.001209 - 2 6 0 -1.460134 -0.088476 -0.113853 - 3 6 0 -2.133911 1.281474 -0.087082 - 4 8 0 0.738625 -1.000253 -0.320942 - 5 8 0 0.547038 1.028994 0.517038 - 6 1 0 -1.697142 -0.631571 -1.020473 - 7 1 0 -1.819515 -0.702184 0.708388 - 8 1 0 -1.785264 1.910277 -0.898605 - 9 1 0 -3.206771 1.163399 -0.193025 - 10 1 0 -1.939357 1.800122 0.842809 - 11 1 0 1.492708 0.928689 0.566954 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.510561 0.000000 - 3 C 2.576416 1.526911 0.000000 - 4 O 1.188467 2.389302 3.675926 0.000000 - 5 O 1.329959 2.382331 2.759746 2.203805 0.000000 - 6 H 2.091136 1.083090 2.172954 2.560904 3.187124 - 7 H 2.088247 1.087140 2.160212 2.773526 2.938395 - 8 H 2.855844 2.171764 1.084212 3.895497 2.867114 - 9 H 3.490942 2.150395 1.084525 4.501544 3.822739 - 10 H 2.867542 2.170636 1.082379 4.045739 2.623533 - 11 H 1.857512 3.196466 3.701970 2.253401 0.952283 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.734624 0.000000 - 8 H 2.546293 3.067336 0.000000 - 9 H 2.487080 2.493476 1.753953 0.000000 - 10 H 3.073047 2.508777 1.751685 1.756333 0.000000 - 11 H 3.889663 3.694667 3.722429 4.766314 3.551698 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.651670 -0.103627 -0.012804 - 2 6 0 0.710809 -0.739419 -0.158453 - 3 6 0 1.906919 0.167375 0.121731 - 4 8 0 -1.661540 -0.714966 0.124607 - 5 8 0 -0.634657 1.224798 -0.074346 - 6 1 0 0.710587 -1.609552 0.486490 - 7 1 0 0.754423 -1.118240 -1.176522 - 8 1 0 1.879254 0.558493 1.132562 - 9 1 0 2.827047 -0.394918 0.006042 - 10 1 0 1.934481 1.007977 -0.559571 - 11 1 0 -1.532566 1.531615 0.006066 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.9273296 3.9548726 2.9624400 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0530261826 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.60D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 1.000000 -0.000271 0.000026 0.000071 Ang= -0.03 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522944. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843993151 A.U. after 11 cycles - NFock= 11 Conv=0.79D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000048195 0.000292278 -0.001401105 - 2 6 0.000179797 -0.000113974 0.000978333 - 3 6 -0.000052193 -0.000090491 -0.000469116 - 4 8 0.000048996 -0.000115661 0.000088566 - 5 8 -0.000271885 -0.000068474 0.000682325 - 6 1 0.000007416 0.000009407 -0.000011324 - 7 1 -0.000167987 0.000109495 0.000042825 - 8 1 0.000090801 -0.000038505 -0.000045891 - 9 1 -0.000032972 0.000010265 0.000043455 - 10 1 -0.000016906 0.000007054 0.000060196 - 11 1 0.000263128 -0.000001394 0.000031736 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001401105 RMS 0.000347437 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000590864 RMS 0.000161249 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 3 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -4.30D-05 DEPred=-4.51D-05 R= 9.53D-01 - TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 2.7941D+00 1.6089D-01 - Trust test= 9.53D-01 RLast= 5.36D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00293 0.01772 0.02128 0.04543 0.05738 - Eigenvalues --- 0.06519 0.06810 0.10609 0.13487 0.16356 - Eigenvalues --- 0.16766 0.17781 0.18975 0.21925 0.26138 - Eigenvalues --- 0.29139 0.39140 0.41119 0.45036 0.46211 - Eigenvalues --- 0.46978 0.47898 0.49328 0.54167 0.56242 - Eigenvalues --- 1.118551000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-1.41854981D-06. - DidBck=F Rises=F RFO-DIIS coefs: 1.00087 -0.00087 - Iteration 1 RMS(Cart)= 0.00062938 RMS(Int)= 0.00000037 - Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000013 - Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000036 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85455 -0.00005 0.00000 -0.00022 -0.00022 2.85432 - R2 2.24588 0.00009 -0.00000 -0.00000 -0.00001 2.24587 - R3 2.51326 0.00022 -0.00000 0.00036 0.00036 2.51362 - R4 2.88544 -0.00010 0.00000 -0.00006 -0.00006 2.88539 - R5 2.04674 0.00000 -0.00000 0.00004 0.00004 2.04678 - R6 2.05440 0.00003 0.00000 0.00009 0.00009 2.05449 - R7 2.04886 0.00004 0.00000 0.00012 0.00012 2.04898 - R8 2.04945 0.00003 -0.00000 0.00008 0.00008 2.04953 - R9 2.04540 0.00005 -0.00000 0.00013 0.00013 2.04552 - R10 1.79955 0.00026 -0.00000 0.00051 0.00050 1.80006 - A1 2.16647 0.00006 0.00000 0.00024 0.00025 2.16672 - A2 1.98713 -0.00012 -0.00000 -0.00042 -0.00042 1.98671 - A3 2.12942 0.00005 -0.00000 0.00015 0.00015 2.12957 - A4 2.02518 0.00002 -0.00000 0.00008 0.00008 2.02526 - A5 1.85515 -0.00002 0.00000 0.00011 0.00011 1.85527 - A6 1.84746 0.00014 -0.00000 0.00089 0.00089 1.84834 - A7 1.94765 -0.00019 0.00000 0.00016 0.00016 1.94782 - A8 1.92554 0.00004 -0.00001 -0.00142 -0.00142 1.92412 - A9 1.85219 0.00003 0.00000 0.00028 0.00028 1.85247 - A10 1.94478 -0.00014 0.00001 -0.00059 -0.00057 1.94420 - A11 1.91466 0.00005 -0.00001 0.00041 0.00040 1.91507 - A12 1.94514 0.00001 -0.00001 -0.00018 -0.00018 1.94496 - A13 1.88403 0.00006 -0.00000 0.00041 0.00041 1.88444 - A14 1.88319 0.00006 -0.00000 0.00019 0.00019 1.88338 - A15 1.89010 -0.00003 0.00000 -0.00023 -0.00023 1.88987 - A16 1.88163 0.00006 0.00000 0.00025 0.00025 1.88188 - D1 -2.81160 0.00013 0.00001 -0.00149 -0.00148 -2.81307 - D2 -0.63495 -0.00012 0.00002 -0.00114 -0.00112 -0.63607 - D3 1.32970 -0.00003 0.00002 -0.00039 -0.00037 1.32933 - D4 0.34906 0.00059 0.00000 0.00000 0.00000 0.34906 - D5 2.52571 0.00034 0.00001 0.00035 0.00036 2.52607 - D6 -1.79283 0.00043 0.00001 0.00110 0.00111 -1.79172 - D7 3.11909 -0.00023 0.00001 -0.00098 -0.00098 3.11811 - D8 -0.00389 0.00022 -0.00001 0.00047 0.00047 -0.00343 - D9 1.03768 -0.00015 -0.00000 -0.00099 -0.00099 1.03669 - D10 3.12301 -0.00013 0.00000 -0.00058 -0.00057 3.12244 - D11 -1.06703 -0.00013 -0.00000 -0.00070 -0.00071 -1.06774 - D12 -1.09066 0.00002 -0.00001 -0.00133 -0.00134 -1.09200 - D13 0.99467 0.00004 -0.00001 -0.00092 -0.00092 0.99374 - D14 3.08781 0.00004 -0.00001 -0.00105 -0.00106 3.08675 - D15 3.13799 0.00008 -0.00001 -0.00087 -0.00088 3.13711 - D16 -1.05987 0.00010 -0.00001 -0.00045 -0.00046 -1.06032 - D17 1.03328 0.00009 -0.00001 -0.00058 -0.00059 1.03269 - Item Value Threshold Converged? - Maximum Force 0.000263 0.000450 YES - RMS Force 0.000085 0.000300 YES - Maximum Displacement 0.001611 0.001800 YES - RMS Displacement 0.000629 0.001200 YES - Predicted change in Energy=-7.111564D-07 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5106 -DE/DX = -0.0001 ! - ! R2 R(1,4) 1.1885 -DE/DX = 0.0001 ! - ! R3 R(1,5) 1.33 -DE/DX = 0.0002 ! - ! R4 R(2,3) 1.5269 -DE/DX = -0.0001 ! - ! R5 R(2,6) 1.0831 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0871 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.0842 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0845 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0824 -DE/DX = 0.0001 ! - ! R10 R(5,11) 0.9523 -DE/DX = 0.0003 ! - ! A1 A(2,1,4) 124.1296 -DE/DX = 0.0001 ! - ! A2 A(2,1,5) 113.8543 -DE/DX = -0.0001 ! - ! A3 A(4,1,5) 122.0068 -DE/DX = 0.0001 ! - ! A4 A(1,2,3) 116.0341 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 106.2925 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 105.8514 -DE/DX = 0.0001 ! - ! A7 A(3,2,6) 111.5924 -DE/DX = -0.0002 ! - ! A8 A(3,2,7) 110.3255 -DE/DX = 0.0 ! - ! A9 A(6,2,7) 106.1229 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.4275 -DE/DX = -0.0001 ! - ! A11 A(2,3,9) 109.702 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.4484 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 107.9468 -DE/DX = 0.0001 ! - ! A14 A(8,3,10) 107.8989 -DE/DX = 0.0001 ! - ! A15 A(9,3,10) 108.2948 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 107.8093 -DE/DX = 0.0001 ! - ! D1 D(4,1,2,3) -161.0925 -DE/DX = 0.0001 ! - ! D2 D(4,1,2,6) -36.3798 -DE/DX = -0.0001 ! - ! D3 D(4,1,2,7) 76.186 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) 19.9998 -DE/DX = 0.0006 ! - ! D5 D(5,1,2,6) 144.7125 -DE/DX = 0.0003 ! - ! D6 D(5,1,2,7) -102.7217 -DE/DX = 0.0004 ! - ! D7 D(2,1,5,11) 178.7106 -DE/DX = -0.0002 ! - ! D8 D(4,1,5,11) -0.2231 -DE/DX = 0.0002 ! - ! D9 D(1,2,3,8) 59.4549 -DE/DX = -0.0001 ! - ! D10 D(1,2,3,9) 178.9354 -DE/DX = -0.0001 ! - ! D11 D(1,2,3,10) -61.1361 -DE/DX = -0.0001 ! - ! D12 D(6,2,3,8) -62.4904 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 56.9902 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 176.9186 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) 179.7936 -DE/DX = 0.0001 ! - ! D16 D(7,2,3,9) -60.7258 -DE/DX = 0.0001 ! - ! D17 D(7,2,3,10) 59.2026 -DE/DX = 0.0001 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02342494 RMS(Int)= 0.02011651 - Iteration 2 RMS(Cart)= 0.00054363 RMS(Int)= 0.02011250 - Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.02011250 - Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.02011250 - Iteration 1 RMS(Cart)= 0.01341717 RMS(Int)= 0.01148404 - Iteration 2 RMS(Cart)= 0.00767813 RMS(Int)= 0.01281348 - Iteration 3 RMS(Cart)= 0.00438951 RMS(Int)= 0.01454679 - Iteration 4 RMS(Cart)= 0.00250824 RMS(Int)= 0.01575243 - Iteration 5 RMS(Cart)= 0.00143290 RMS(Int)= 0.01649490 - Iteration 6 RMS(Cart)= 0.00081848 RMS(Int)= 0.01693398 - Iteration 7 RMS(Cart)= 0.00046749 RMS(Int)= 0.01718924 - Iteration 8 RMS(Cart)= 0.00026700 RMS(Int)= 0.01733642 - Iteration 9 RMS(Cart)= 0.00015249 RMS(Int)= 0.01742092 - Iteration 10 RMS(Cart)= 0.00008709 RMS(Int)= 0.01746932 - Iteration 11 RMS(Cart)= 0.00004974 RMS(Int)= 0.01749701 - Iteration 12 RMS(Cart)= 0.00002841 RMS(Int)= 0.01751284 - Iteration 13 RMS(Cart)= 0.00001622 RMS(Int)= 0.01752188 - Iteration 14 RMS(Cart)= 0.00000927 RMS(Int)= 0.01752705 - Iteration 15 RMS(Cart)= 0.00000529 RMS(Int)= 0.01753000 - Iteration 16 RMS(Cart)= 0.00000302 RMS(Int)= 0.01753169 - Iteration 17 RMS(Cart)= 0.00000173 RMS(Int)= 0.01753265 - Iteration 18 RMS(Cart)= 0.00000099 RMS(Int)= 0.01753320 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.051328 -0.065885 -0.037473 - 2 6 0 -1.458484 -0.082818 -0.082678 - 3 6 0 -2.141804 1.282536 -0.104327 - 4 8 0 0.740161 -0.964356 -0.399262 - 5 8 0 0.555310 0.995947 0.586294 - 6 1 0 -1.732263 -0.605855 -0.990842 - 7 1 0 -1.771193 -0.720776 0.740400 - 8 1 0 -1.808984 1.878187 -0.947117 - 9 1 0 -3.215313 1.153224 -0.189126 - 10 1 0 -1.937439 1.841645 0.799852 - 11 1 0 1.501180 0.889851 0.624279 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.510584 0.000000 - 3 C 2.575371 1.526953 0.000000 - 4 O 1.188541 2.389849 3.666229 0.000000 - 5 O 1.330628 2.380467 2.798841 2.201880 0.000000 - 6 H 2.093245 1.083182 2.125948 2.567366 3.207198 - 7 H 2.086996 1.087306 2.205487 2.768584 2.895427 - 8 H 2.840358 2.171554 1.084373 3.857245 2.952895 - 9 H 3.490010 2.150716 1.084589 4.491556 3.852740 - 10 H 2.880101 2.170671 1.082546 4.059687 2.640949 - 11 H 1.858337 3.194603 3.735826 2.250526 0.952559 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.735488 0.000000 - 8 H 2.485612 3.098992 0.000000 - 9 H 2.436503 2.541924 1.754389 0.000000 - 10 H 3.039562 2.568496 1.752067 1.756406 0.000000 - 11 H 3.911637 3.649113 3.795166 4.793360 3.572232 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.645211 -0.105307 0.013320 - 2 6 0 0.719955 -0.707700 -0.221862 - 3 6 0 1.911527 0.169988 0.154176 - 4 8 0 -1.639859 -0.740444 0.154414 - 5 8 0 -0.670474 1.220469 -0.097364 - 6 1 0 0.766324 -1.606799 0.380428 - 7 1 0 0.722733 -1.036736 -1.258183 - 8 1 0 1.873156 0.463408 1.197391 - 9 1 0 2.834129 -0.377333 -0.005757 - 10 1 0 1.943353 1.071528 -0.444255 - 11 1 0 -1.574661 1.503844 0.000173 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.8553211 3.9295639 2.9670015 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.9038273051 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.77D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999932 -0.009710 -0.001240 -0.006407 Ang= -1.34 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522930. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.842857999 A.U. after 12 cycles - NFock= 12 Conv=0.64D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000310747 -0.007270242 0.014120020 - 2 6 0.000560361 0.001850735 -0.015459789 - 3 6 -0.000440489 0.000119671 0.008519900 - 4 8 0.000180419 0.002307364 -0.005811366 - 5 8 -0.000487855 0.002702535 -0.003675050 - 6 1 0.002357504 -0.004747174 0.001096371 - 7 1 -0.001858016 0.004875393 0.001471242 - 8 1 0.000608244 -0.001097465 -0.000260185 - 9 1 0.000081248 0.000178110 0.000002543 - 10 1 -0.000584247 0.001098644 -0.000052925 - 11 1 -0.000106421 -0.000017572 0.000049239 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.015459789 RMS 0.004572556 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006209173 RMS 0.002155964 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 4 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00293 0.01772 0.02136 0.04582 0.05729 - Eigenvalues --- 0.06533 0.06810 0.10602 0.13494 0.16358 - Eigenvalues --- 0.16771 0.17771 0.18978 0.21797 0.26088 - Eigenvalues --- 0.29103 0.39153 0.41086 0.45010 0.46212 - Eigenvalues --- 0.46977 0.47898 0.49299 0.54173 0.56231 - Eigenvalues --- 1.118531000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.57486815D-03 EMin= 2.93279710D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03821695 RMS(Int)= 0.00153366 - Iteration 2 RMS(Cart)= 0.00173867 RMS(Int)= 0.00052080 - Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00052080 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052080 - Iteration 1 RMS(Cart)= 0.00001258 RMS(Int)= 0.00001050 - Iteration 2 RMS(Cart)= 0.00000718 RMS(Int)= 0.00001172 - Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00001330 - Iteration 4 RMS(Cart)= 0.00000234 RMS(Int)= 0.00001440 - Iteration 5 RMS(Cart)= 0.00000133 RMS(Int)= 0.00001508 - Iteration 6 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001548 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85459 -0.00061 0.00000 -0.00226 -0.00226 2.85233 - R2 2.24602 0.00013 0.00000 -0.00054 -0.00054 2.24548 - R3 2.51452 0.00022 0.00000 0.00142 0.00142 2.51594 - R4 2.88552 0.00030 0.00000 0.00098 0.00098 2.88650 - R5 2.04692 0.00078 0.00000 -0.00140 -0.00140 2.04552 - R6 2.05471 -0.00121 0.00000 0.00099 0.00099 2.05570 - R7 2.04917 -0.00021 0.00000 0.00103 0.00103 2.05020 - R8 2.04958 -0.00010 0.00000 -0.00012 -0.00012 2.04945 - R9 2.04572 0.00041 0.00000 -0.00013 -0.00013 2.04559 - R10 1.80008 -0.00010 0.00000 0.00125 0.00125 1.80133 - A1 2.16721 0.00060 0.00000 0.00700 0.00596 2.17318 - A2 1.98399 -0.00115 0.00000 -0.00305 -0.00408 1.97991 - A3 2.12518 0.00115 0.00000 0.00524 0.00420 2.12939 - A4 2.02381 -0.00029 0.00000 -0.00448 -0.00554 2.01827 - A5 1.85785 -0.00247 0.00000 -0.00133 -0.00212 1.85573 - A6 1.84562 0.00260 0.00000 0.00831 0.00683 1.85245 - A7 1.88260 0.00591 0.00000 0.06411 0.06445 1.94704 - A8 1.98960 -0.00561 0.00000 -0.06891 -0.06877 1.92083 - A9 1.85320 -0.00009 0.00000 0.00617 0.00734 1.86054 - A10 1.94426 -0.00225 0.00000 -0.00213 -0.00213 1.94213 - A11 1.91498 0.00025 0.00000 0.00147 0.00147 1.91645 - A12 1.94496 0.00207 0.00000 -0.00081 -0.00081 1.94415 - A13 1.88442 0.00057 0.00000 -0.00020 -0.00020 1.88423 - A14 1.88337 0.00009 0.00000 0.00145 0.00145 1.88482 - A15 1.88992 -0.00074 0.00000 0.00029 0.00029 1.89021 - A16 1.88169 -0.00000 0.00000 0.00198 0.00198 1.88367 - D1 -2.74149 -0.00072 0.00000 0.08336 0.08335 -2.65814 - D2 -0.64773 0.00482 0.00000 0.16128 0.16115 -0.48659 - D3 1.31840 0.00479 0.00000 0.17129 0.17152 1.48992 - D4 0.52359 -0.00621 0.00000 0.00000 0.00000 0.52360 - D5 2.61735 -0.00067 0.00000 0.07792 0.07779 2.69514 - D6 -1.69970 -0.00069 0.00000 0.08793 0.08817 -1.61153 - D7 3.06805 0.00260 0.00000 0.03730 0.03725 3.10530 - D8 0.04661 -0.00270 0.00000 -0.04396 -0.04390 0.00271 - D9 1.00421 0.00104 0.00000 0.02960 0.02938 1.03359 - D10 3.08992 0.00048 0.00000 0.02897 0.02875 3.11866 - D11 -1.10025 0.00105 0.00000 0.02978 0.02956 -1.07069 - D12 -1.07608 0.00003 0.00000 -0.01311 -0.01367 -1.08975 - D13 1.00962 -0.00052 0.00000 -0.01374 -0.01430 0.99532 - D14 3.10264 0.00005 0.00000 -0.01293 -0.01349 3.08915 - D15 -3.12934 -0.00047 0.00000 -0.02270 -0.02192 3.13193 - D16 -1.04363 -0.00102 0.00000 -0.02333 -0.02255 -1.06618 - D17 1.04939 -0.00046 0.00000 -0.02252 -0.02174 1.02764 - Item Value Threshold Converged? - Maximum Force 0.004418 0.000450 NO - RMS Force 0.001618 0.000300 NO - Maximum Displacement 0.130174 0.001800 NO - RMS Displacement 0.038424 0.001200 NO - Predicted change in Energy=-1.408996D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.047829 -0.074591 -0.030953 - 2 6 0 -1.459966 -0.089390 -0.098690 - 3 6 0 -2.134616 1.280985 -0.108043 - 4 8 0 0.749829 -0.927828 -0.468147 - 5 8 0 0.538483 0.979003 0.618483 - 6 1 0 -1.719439 -0.666445 -0.976965 - 7 1 0 -1.795636 -0.664585 0.761452 - 8 1 0 -1.806067 1.875764 -0.953824 - 9 1 0 -3.209943 1.160667 -0.181441 - 10 1 0 -1.915487 1.835113 0.795661 - 11 1 0 1.487513 0.893007 0.642468 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.509388 0.000000 - 3 C 2.570330 1.527472 0.000000 - 4 O 1.188258 2.392210 3.650829 0.000000 - 5 O 1.331378 2.376888 2.786484 2.204866 0.000000 - 6 H 2.090088 1.082444 2.172529 2.534660 3.217322 - 7 H 2.091498 1.087828 2.157817 2.839120 2.858310 - 8 H 2.844733 2.170915 1.084921 3.824737 2.961966 - 9 H 3.487347 2.152188 1.084524 4.485957 3.837131 - 10 H 2.860921 2.170502 1.082477 4.041654 2.605050 - 11 H 1.860761 3.194065 3.719357 2.256786 0.953220 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.740087 0.000000 - 8 H 2.543789 3.065234 0.000000 - 9 H 2.488534 2.494165 1.754653 0.000000 - 10 H 3.072203 2.502804 1.753376 1.756480 0.000000 - 11 H 3.916503 3.635838 3.789674 4.776669 3.534324 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.647259 -0.108578 -0.015381 - 2 6 0 0.719779 -0.708734 -0.237356 - 3 6 0 1.901026 0.166070 0.178027 - 4 8 0 -1.635897 -0.738767 0.178045 - 5 8 0 -0.663139 1.219789 -0.103439 - 6 1 0 0.724187 -1.656996 0.284626 - 7 1 0 0.780553 -0.938063 -1.298998 - 8 1 0 1.854725 0.415051 1.232976 - 9 1 0 2.830752 -0.363131 -0.000154 - 10 1 0 1.923658 1.091398 -0.383232 - 11 1 0 -1.562863 1.511022 0.016186 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.7925508 3.9477281 2.9856502 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0071633504 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.64D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999976 -0.006734 0.001497 0.000417 Ang= -0.79 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522943. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844244184 A.U. after 12 cycles - NFock= 12 Conv=0.84D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000212333 -0.000256832 0.001650108 - 2 6 -0.000182097 -0.000327139 -0.000205635 - 3 6 0.000316232 0.000435836 -0.000308210 - 4 8 -0.000033925 0.000511038 -0.000829876 - 5 8 0.000699068 -0.000216507 -0.000126838 - 6 1 -0.000274719 -0.000184649 0.000176033 - 7 1 0.000281036 0.000190138 -0.000149996 - 8 1 -0.000185262 -0.000026714 0.000155995 - 9 1 0.000097193 -0.000053064 -0.000095283 - 10 1 -0.000043759 -0.000035975 -0.000153303 - 11 1 -0.000886100 -0.000036132 -0.000112995 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001650108 RMS 0.000429547 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000881789 RMS 0.000253147 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 4 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.39D-03 DEPred=-1.41D-03 R= 9.84D-01 - TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 2.7941D+00 9.1581D-01 - Trust test= 9.84D-01 RLast= 3.05D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00293 0.01774 0.02164 0.04449 0.05759 - Eigenvalues --- 0.06533 0.06801 0.10560 0.13709 0.16358 - Eigenvalues --- 0.16758 0.17811 0.19039 0.22001 0.26172 - Eigenvalues --- 0.29136 0.39132 0.41112 0.45042 0.46205 - Eigenvalues --- 0.47001 0.47895 0.49313 0.54146 0.56253 - Eigenvalues --- 1.118631000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.87791426D-05 EMin= 2.93341490D-03 - Quartic linear search produced a step of 0.08196. - Iteration 1 RMS(Cart)= 0.00418173 RMS(Int)= 0.00005336 - Iteration 2 RMS(Cart)= 0.00002784 RMS(Int)= 0.00004823 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004823 - Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000085 - Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000095 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85233 0.00002 -0.00019 0.00036 0.00018 2.85251 - R2 2.24548 -0.00008 -0.00004 0.00008 0.00003 2.24552 - R3 2.51594 -0.00039 0.00012 -0.00061 -0.00050 2.51544 - R4 2.88650 0.00021 0.00008 0.00037 0.00045 2.88695 - R5 2.04552 0.00002 -0.00011 -0.00033 -0.00044 2.04508 - R6 2.05570 -0.00031 0.00008 -0.00044 -0.00036 2.05534 - R7 2.05020 -0.00019 0.00008 -0.00051 -0.00043 2.04978 - R8 2.04945 -0.00008 -0.00001 -0.00022 -0.00023 2.04922 - R9 2.04559 -0.00016 -0.00001 -0.00042 -0.00043 2.04516 - R10 1.80133 -0.00088 0.00010 -0.00176 -0.00166 1.79967 - A1 2.17318 -0.00008 0.00049 -0.00043 -0.00006 2.17312 - A2 1.97991 0.00011 -0.00033 0.00112 0.00067 1.98057 - A3 2.12939 -0.00002 0.00034 -0.00043 -0.00020 2.12919 - A4 2.01827 -0.00035 -0.00045 -0.00140 -0.00194 2.01633 - A5 1.85573 0.00035 -0.00017 0.00309 0.00285 1.85859 - A6 1.85245 -0.00011 0.00056 -0.00135 -0.00092 1.85153 - A7 1.94704 -0.00014 0.00528 -0.00254 0.00277 1.94981 - A8 1.92083 0.00037 -0.00564 0.00312 -0.00251 1.91832 - A9 1.86054 -0.00011 0.00060 -0.00089 -0.00019 1.86035 - A10 1.94213 0.00019 -0.00017 0.00186 0.00169 1.94382 - A11 1.91645 -0.00015 0.00012 -0.00146 -0.00134 1.91512 - A12 1.94415 0.00007 -0.00007 0.00023 0.00017 1.94431 - A13 1.88423 -0.00008 -0.00002 -0.00077 -0.00078 1.88344 - A14 1.88482 -0.00009 0.00012 -0.00024 -0.00013 1.88469 - A15 1.89021 0.00005 0.00002 0.00033 0.00035 1.89056 - A16 1.88367 -0.00026 0.00016 -0.00158 -0.00142 1.88225 - D1 -2.65814 0.00063 0.00683 0.00736 0.01420 -2.64394 - D2 -0.48659 0.00048 0.01321 0.00551 0.01871 -0.46788 - D3 1.48992 0.00047 0.01406 0.00527 0.01934 1.50926 - D4 0.52360 0.00013 0.00000 0.00000 0.00000 0.52360 - D5 2.69514 -0.00002 0.00638 -0.00185 0.00451 2.69966 - D6 -1.61153 -0.00004 0.00723 -0.00210 0.00515 -1.60639 - D7 3.10530 0.00026 0.00305 0.00470 0.00775 3.11305 - D8 0.00271 -0.00023 -0.00360 -0.00246 -0.00605 -0.00334 - D9 1.03359 0.00011 0.00241 -0.00184 0.00055 1.03414 - D10 3.11866 0.00004 0.00236 -0.00257 -0.00023 3.11843 - D11 -1.07069 0.00004 0.00242 -0.00297 -0.00056 -1.07126 - D12 -1.08975 0.00002 -0.00112 -0.00289 -0.00405 -1.09380 - D13 0.99532 -0.00006 -0.00117 -0.00361 -0.00483 0.99049 - D14 3.08915 -0.00005 -0.00111 -0.00401 -0.00516 3.08398 - D15 3.13193 -0.00000 -0.00180 -0.00219 -0.00392 3.12800 - D16 -1.06618 -0.00007 -0.00185 -0.00292 -0.00470 -1.07089 - D17 1.02764 -0.00007 -0.00178 -0.00332 -0.00503 1.02261 - Item Value Threshold Converged? - Maximum Force 0.000882 0.000450 NO - RMS Force 0.000254 0.000300 YES - Maximum Displacement 0.014852 0.001800 NO - RMS Displacement 0.004187 0.001200 NO - Predicted change in Energy=-1.751381D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.047201 -0.075755 -0.027850 - 2 6 0 -1.460552 -0.090850 -0.098497 - 3 6 0 -2.132909 1.280912 -0.108782 - 4 8 0 0.750674 -0.922089 -0.476007 - 5 8 0 0.537121 0.977325 0.622430 - 6 1 0 -1.721242 -0.671134 -0.973991 - 7 1 0 -1.796938 -0.661788 0.763958 - 8 1 0 -1.803288 1.876376 -0.953373 - 9 1 0 -3.208003 1.161059 -0.184502 - 10 1 0 -1.915137 1.834229 0.795475 - 11 1 0 1.485574 0.893416 0.641139 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.509482 0.000000 - 3 C 2.569041 1.527710 0.000000 - 4 O 1.188276 2.392277 3.647344 0.000000 - 5 O 1.331114 2.377273 2.784940 2.204528 0.000000 - 6 H 2.092140 1.082210 2.174520 2.534035 3.219655 - 7 H 2.090751 1.087637 2.156069 2.845275 2.855618 - 8 H 2.844595 2.172155 1.084694 3.818640 2.961243 - 9 H 3.485771 2.151338 1.084401 4.482811 3.835472 - 10 H 2.859488 2.170659 1.082250 4.039864 2.603420 - 11 H 1.858967 3.193039 3.715636 2.254806 0.952342 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.739621 0.000000 - 8 H 2.548914 3.064563 0.000000 - 9 H 2.488108 2.492680 1.753871 0.000000 - 10 H 3.073345 2.499013 1.752928 1.756421 0.000000 - 11 H 3.916648 3.634367 3.784877 4.773152 3.531825 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.647285 -0.108914 -0.020404 - 2 6 0 0.720261 -0.708905 -0.240325 - 3 6 0 1.898938 0.166727 0.181441 - 4 8 0 -1.634179 -0.738919 0.182408 - 5 8 0 -0.663439 1.219422 -0.104830 - 6 1 0 0.724378 -1.660929 0.274274 - 7 1 0 0.784874 -0.930163 -1.303256 - 8 1 0 1.850484 0.413382 1.236607 - 9 1 0 2.829210 -0.361789 0.004832 - 10 1 0 1.922577 1.093140 -0.377545 - 11 1 0 -1.562067 1.508888 0.020195 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.7806317 3.9514631 2.9892553 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0375968586 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.63D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 -0.000418 0.000141 -0.000232 Ang= -0.06 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522943. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844262131 A.U. after 11 cycles - NFock= 11 Conv=0.48D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000014962 0.000488810 -0.000946541 - 2 6 0.000077352 -0.000190167 0.001221136 - 3 6 0.000023466 0.000163158 -0.000598824 - 4 8 0.000043154 0.000041547 -0.000041195 - 5 8 -0.000207489 -0.000437203 0.000491470 - 6 1 -0.000049577 -0.000015648 -0.000043933 - 7 1 0.000025908 -0.000005911 -0.000052717 - 8 1 -0.000011490 -0.000046361 -0.000001643 - 9 1 -0.000038167 0.000028214 -0.000026937 - 10 1 -0.000002136 -0.000028202 -0.000018532 - 11 1 0.000124017 0.000001762 0.000017716 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001221136 RMS 0.000328699 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000695830 RMS 0.000168613 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 4 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.79D-05 DEPred=-1.75D-05 R= 1.02D+00 - TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 2.7941D+00 1.0555D-01 - Trust test= 1.02D+00 RLast= 3.52D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00293 0.01774 0.02195 0.04290 0.05758 - Eigenvalues --- 0.06528 0.06789 0.10551 0.13556 0.16395 - Eigenvalues --- 0.16816 0.17901 0.19017 0.21838 0.26330 - Eigenvalues --- 0.29164 0.39133 0.41103 0.45109 0.46269 - Eigenvalues --- 0.47038 0.47924 0.49629 0.53991 0.56141 - Eigenvalues --- 1.118641000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-4.10023836D-07. - DidBck=F Rises=F RFO-DIIS coefs: 1.03203 -0.03203 - Iteration 1 RMS(Cart)= 0.00049977 RMS(Int)= 0.00000035 - Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000031 - Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000023 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85251 -0.00005 0.00001 -0.00010 -0.00009 2.85241 - R2 2.24552 0.00001 0.00000 0.00000 0.00000 2.24552 - R3 2.51544 -0.00013 -0.00002 -0.00021 -0.00022 2.51522 - R4 2.88695 0.00012 0.00001 0.00031 0.00032 2.88727 - R5 2.04508 0.00006 -0.00001 0.00018 0.00017 2.04525 - R6 2.05534 -0.00005 -0.00001 -0.00008 -0.00009 2.05525 - R7 2.04978 -0.00003 -0.00001 -0.00005 -0.00006 2.04971 - R8 2.04922 0.00004 -0.00001 0.00008 0.00008 2.04930 - R9 2.04516 -0.00003 -0.00001 -0.00003 -0.00004 2.04511 - R10 1.79967 0.00012 -0.00005 0.00033 0.00028 1.79994 - A1 2.17312 0.00009 -0.00000 0.00035 0.00035 2.17347 - A2 1.98057 -0.00008 0.00002 -0.00028 -0.00026 1.98032 - A3 2.12919 -0.00001 -0.00001 -0.00006 -0.00007 2.12912 - A4 2.01633 -0.00006 -0.00006 -0.00026 -0.00032 2.01601 - A5 1.85859 0.00006 0.00009 0.00009 0.00018 1.85877 - A6 1.85153 -0.00001 -0.00003 0.00024 0.00021 1.85174 - A7 1.94981 -0.00029 0.00009 -0.00034 -0.00025 1.94956 - A8 1.91832 0.00032 -0.00008 0.00042 0.00034 1.91866 - A9 1.86035 -0.00002 -0.00001 -0.00013 -0.00013 1.86021 - A10 1.94382 -0.00005 0.00005 -0.00040 -0.00034 1.94348 - A11 1.91512 0.00005 -0.00004 0.00034 0.00029 1.91541 - A12 1.94431 -0.00001 0.00001 -0.00004 -0.00003 1.94428 - A13 1.88344 -0.00002 -0.00003 -0.00015 -0.00018 1.88327 - A14 1.88469 0.00003 -0.00000 0.00018 0.00017 1.88487 - A15 1.89056 -0.00001 0.00001 0.00008 0.00009 1.89065 - A16 1.88225 0.00003 -0.00005 0.00030 0.00025 1.88250 - D1 -2.64394 0.00033 0.00045 0.00053 0.00099 -2.64295 - D2 -0.46788 -0.00003 0.00060 -0.00002 0.00058 -0.46730 - D3 1.50926 -0.00003 0.00062 -0.00002 0.00060 1.50986 - D4 0.52360 0.00070 0.00000 0.00000 0.00000 0.52360 - D5 2.69966 0.00033 0.00014 -0.00055 -0.00040 2.69925 - D6 -1.60639 0.00033 0.00016 -0.00055 -0.00038 -1.60677 - D7 3.11305 -0.00018 0.00025 -0.00003 0.00022 3.11327 - D8 -0.00334 0.00017 -0.00019 -0.00055 -0.00074 -0.00408 - D9 1.03414 -0.00012 0.00002 -0.00030 -0.00029 1.03385 - D10 3.11843 -0.00014 -0.00001 -0.00053 -0.00054 3.11790 - D11 -1.07126 -0.00012 -0.00002 -0.00023 -0.00025 -1.07151 - D12 -1.09380 0.00007 -0.00013 0.00005 -0.00008 -1.09388 - D13 0.99049 0.00005 -0.00015 -0.00017 -0.00033 0.99016 - D14 3.08398 0.00007 -0.00017 0.00012 -0.00004 3.08394 - D15 3.12800 0.00007 -0.00013 0.00015 0.00002 3.12803 - D16 -1.07089 0.00005 -0.00015 -0.00008 -0.00023 -1.07111 - D17 1.02261 0.00007 -0.00016 0.00022 0.00006 1.02267 - Item Value Threshold Converged? - Maximum Force 0.000126 0.000450 YES - RMS Force 0.000048 0.000300 YES - Maximum Displacement 0.001310 0.001800 YES - RMS Displacement 0.000500 0.001200 YES - Predicted change in Energy=-2.065645D-07 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5095 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1883 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.3311 -DE/DX = -0.0001 ! - ! R4 R(2,3) 1.5277 -DE/DX = 0.0001 ! - ! R5 R(2,6) 1.0822 -DE/DX = 0.0001 ! - ! R6 R(2,7) 1.0876 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.0847 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0844 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0822 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9523 -DE/DX = 0.0001 ! - ! A1 A(2,1,4) 124.5107 -DE/DX = 0.0001 ! - ! A2 A(2,1,5) 113.4786 -DE/DX = -0.0001 ! - ! A3 A(4,1,5) 121.9936 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 115.5272 -DE/DX = -0.0001 ! - ! A5 A(1,2,6) 106.4892 -DE/DX = 0.0001 ! - ! A6 A(1,2,7) 106.085 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 111.7159 -DE/DX = -0.0003 ! - ! A8 A(3,2,7) 109.9117 -DE/DX = 0.0003 ! - ! A9 A(6,2,7) 106.59 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.3726 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 109.7282 -DE/DX = 0.0001 ! - ! A12 A(2,3,10) 111.4009 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 107.9134 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 107.9849 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.3212 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 107.8449 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) -151.4866 -DE/DX = 0.0003 ! - ! D2 D(4,1,2,6) -26.8075 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) 86.4744 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) 29.9999 -DE/DX = 0.0007 ! - ! D5 D(5,1,2,6) 154.679 -DE/DX = 0.0003 ! - ! D6 D(5,1,2,7) -92.0391 -DE/DX = 0.0003 ! - ! D7 D(2,1,5,11) 178.3646 -DE/DX = -0.0002 ! - ! D8 D(4,1,5,11) -0.1912 -DE/DX = 0.0002 ! - ! D9 D(1,2,3,8) 59.2517 -DE/DX = -0.0001 ! - ! D10 D(1,2,3,9) 178.6731 -DE/DX = -0.0001 ! - ! D11 D(1,2,3,10) -61.3786 -DE/DX = -0.0001 ! - ! D12 D(6,2,3,8) -62.6704 -DE/DX = 0.0001 ! - ! D13 D(6,2,3,9) 56.751 -DE/DX = 0.0001 ! - ! D14 D(6,2,3,10) 176.6993 -DE/DX = 0.0001 ! - ! D15 D(7,2,3,8) 179.2215 -DE/DX = 0.0001 ! - ! D16 D(7,2,3,9) -61.3572 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 58.5911 -DE/DX = 0.0001 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02409525 RMS(Int)= 0.02010585 - Iteration 2 RMS(Cart)= 0.00054679 RMS(Int)= 0.02010170 - Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.02010170 - Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.02010170 - Iteration 1 RMS(Cart)= 0.01379220 RMS(Int)= 0.01146544 - Iteration 2 RMS(Cart)= 0.00788535 RMS(Int)= 0.01279313 - Iteration 3 RMS(Cart)= 0.00450322 RMS(Int)= 0.01452197 - Iteration 4 RMS(Cart)= 0.00257039 RMS(Int)= 0.01572295 - Iteration 5 RMS(Cart)= 0.00146676 RMS(Int)= 0.01646163 - Iteration 6 RMS(Cart)= 0.00083688 RMS(Int)= 0.01689795 - Iteration 7 RMS(Cart)= 0.00047746 RMS(Int)= 0.01715131 - Iteration 8 RMS(Cart)= 0.00027239 RMS(Int)= 0.01729722 - Iteration 9 RMS(Cart)= 0.00015539 RMS(Int)= 0.01738089 - Iteration 10 RMS(Cart)= 0.00008865 RMS(Int)= 0.01742877 - Iteration 11 RMS(Cart)= 0.00005057 RMS(Int)= 0.01745612 - Iteration 12 RMS(Cart)= 0.00002885 RMS(Int)= 0.01747174 - Iteration 13 RMS(Cart)= 0.00001646 RMS(Int)= 0.01748065 - Iteration 14 RMS(Cart)= 0.00000939 RMS(Int)= 0.01748574 - Iteration 15 RMS(Cart)= 0.00000536 RMS(Int)= 0.01748864 - Iteration 16 RMS(Cart)= 0.00000306 RMS(Int)= 0.01749030 - Iteration 17 RMS(Cart)= 0.00000174 RMS(Int)= 0.01749125 - Iteration 18 RMS(Cart)= 0.00000099 RMS(Int)= 0.01749178 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.052084 -0.046414 -0.059089 - 2 6 0 -1.457063 -0.081226 -0.065874 - 3 6 0 -2.144664 1.281911 -0.126998 - 4 8 0 0.747721 -0.875986 -0.549073 - 5 8 0 0.552914 0.934509 0.689140 - 6 1 0 -1.750347 -0.642265 -0.943778 - 7 1 0 -1.746093 -0.678617 0.795928 - 8 1 0 -1.831751 1.843371 -1.000804 - 9 1 0 -3.219294 1.147862 -0.184144 - 10 1 0 -1.921933 1.876219 0.749713 - 11 1 0 1.500926 0.842336 0.694978 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.509563 0.000000 - 3 C 2.568027 1.527965 0.000000 - 4 O 1.188354 2.392947 3.633257 0.000000 - 5 O 1.331499 2.375241 2.839665 2.202048 0.000000 - 6 H 2.094389 1.082357 2.127221 2.539834 3.233828 - 7 H 2.089061 1.087712 2.203253 2.840262 2.810518 - 8 H 2.829655 2.172226 1.084753 3.775267 3.060812 - 9 H 3.484802 2.151768 1.084464 4.468371 3.877846 - 10 H 2.871832 2.170917 1.082329 4.048275 2.648651 - 11 H 1.859473 3.190855 3.762871 2.251136 0.952500 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.740091 0.000000 - 8 H 2.487623 3.097743 0.000000 - 9 H 2.437089 2.543007 1.753837 0.000000 - 10 H 3.039756 2.561297 1.753147 1.756627 0.000000 - 11 H 3.931963 3.587007 3.870979 4.811099 3.576013 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.638508 -0.110669 0.004771 - 2 6 0 0.732278 -0.662012 -0.304661 - 3 6 0 1.905829 0.169211 0.211597 - 4 8 0 -1.602482 -0.775402 0.207427 - 5 8 0 -0.714254 1.212841 -0.119612 - 6 1 0 0.785729 -1.638467 0.159207 - 7 1 0 0.752451 -0.826804 -1.379628 - 8 1 0 1.849557 0.307508 1.286025 - 9 1 0 2.838926 -0.336612 -0.010972 - 10 1 0 1.930350 1.147569 -0.250625 - 11 1 0 -1.620723 1.468112 0.023236 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.6896348 3.9163945 2.9943595 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.8374146385 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.77D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999871 -0.013099 -0.001788 -0.009110 Ang= -1.84 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522943. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843123069 A.U. after 12 cycles - NFock= 12 Conv=0.66D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000302431 -0.009173348 0.013147158 - 2 6 -0.000014112 0.001695796 -0.014833492 - 3 6 -0.000207293 0.000474925 0.008329892 - 4 8 0.000009308 0.003067280 -0.005549682 - 5 8 -0.000847567 0.003239421 -0.003318345 - 6 1 0.002564761 -0.004579344 0.001123593 - 7 1 -0.001787059 0.005021015 0.001217211 - 8 1 0.000576043 -0.001160423 -0.000218109 - 9 1 0.000062697 0.000242691 0.000054765 - 10 1 -0.000545092 0.001159084 0.000043648 - 11 1 -0.000114116 0.000012904 0.000003361 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.014833492 RMS 0.004520085 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006349107 RMS 0.002192444 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 5 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00293 0.01774 0.02198 0.04329 0.05746 - Eigenvalues --- 0.06542 0.06788 0.10545 0.13561 0.16398 - Eigenvalues --- 0.16821 0.17888 0.19021 0.21723 0.26276 - Eigenvalues --- 0.29126 0.39148 0.41072 0.45083 0.46269 - Eigenvalues --- 0.47032 0.47923 0.49604 0.53995 0.56133 - Eigenvalues --- 1.118611000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.56269264D-03 EMin= 2.93156807D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03890411 RMS(Int)= 0.00160193 - Iteration 2 RMS(Cart)= 0.00180802 RMS(Int)= 0.00050732 - Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00050732 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050732 - Iteration 1 RMS(Cart)= 0.00001790 RMS(Int)= 0.00001443 - Iteration 2 RMS(Cart)= 0.00001020 RMS(Int)= 0.00001610 - Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00001827 - Iteration 4 RMS(Cart)= 0.00000331 RMS(Int)= 0.00001978 - Iteration 5 RMS(Cart)= 0.00000189 RMS(Int)= 0.00002070 - Iteration 6 RMS(Cart)= 0.00000107 RMS(Int)= 0.00002125 - Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00002157 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85266 -0.00070 0.00000 -0.00241 -0.00241 2.85026 - R2 2.24566 0.00015 0.00000 -0.00055 -0.00055 2.24512 - R3 2.51617 0.00017 0.00000 -0.00041 -0.00041 2.51576 - R4 2.88743 0.00036 0.00000 0.00344 0.00344 2.89088 - R5 2.04536 0.00077 0.00000 0.00012 0.00012 2.04547 - R6 2.05548 -0.00132 0.00000 -0.00058 -0.00058 2.05490 - R7 2.04989 -0.00026 0.00000 0.00009 0.00009 2.04997 - R8 2.04934 -0.00010 0.00000 0.00014 0.00014 2.04949 - R9 2.04530 0.00056 0.00000 -0.00022 -0.00022 2.04508 - R10 1.79996 -0.00011 0.00000 0.00162 0.00162 1.80158 - A1 2.17398 0.00081 0.00000 0.00995 0.00865 2.18263 - A2 1.97746 -0.00153 0.00000 -0.00440 -0.00570 1.97177 - A3 2.12445 0.00135 0.00000 0.00511 0.00380 2.12826 - A4 2.01473 -0.00044 0.00000 -0.00916 -0.00999 2.00473 - A5 1.86136 -0.00248 0.00000 -0.00158 -0.00203 1.85933 - A6 1.84913 0.00261 0.00000 0.00957 0.00821 1.85734 - A7 1.88394 0.00599 0.00000 0.05923 0.05958 1.94352 - A8 1.98459 -0.00560 0.00000 -0.06147 -0.06140 1.92319 - A9 1.86080 -0.00003 0.00000 0.00690 0.00785 1.86865 - A10 1.94354 -0.00228 0.00000 -0.00419 -0.00419 1.93935 - A11 1.91534 0.00035 0.00000 0.00289 0.00289 1.91822 - A12 1.94427 0.00202 0.00000 -0.00020 -0.00020 1.94408 - A13 1.88324 0.00055 0.00000 -0.00175 -0.00174 1.88149 - A14 1.88486 0.00012 0.00000 0.00250 0.00250 1.88737 - A15 1.89071 -0.00078 0.00000 0.00079 0.00079 1.89150 - A16 1.88233 0.00001 0.00000 0.00289 0.00289 1.88522 - D1 -2.57146 -0.00072 0.00000 0.09337 0.09340 -2.47806 - D2 -0.47908 0.00482 0.00000 0.16169 0.16162 -0.31746 - D3 1.49872 0.00487 0.00000 0.17311 0.17333 1.67205 - D4 0.69813 -0.00635 0.00000 0.00000 0.00000 0.69813 - D5 2.79050 -0.00081 0.00000 0.06832 0.06823 2.85873 - D6 -1.51488 -0.00076 0.00000 0.07974 0.07994 -1.43494 - D7 3.06343 0.00271 0.00000 0.04485 0.04470 3.10813 - D8 0.04573 -0.00271 0.00000 -0.04596 -0.04582 -0.00009 - D9 1.00186 0.00101 0.00000 0.02993 0.02964 1.03150 - D10 3.08586 0.00048 0.00000 0.02698 0.02670 3.11255 - D11 -1.10354 0.00103 0.00000 0.02975 0.02947 -1.07407 - D12 -1.07811 0.00012 0.00000 -0.00520 -0.00560 -1.08371 - D13 1.00589 -0.00041 0.00000 -0.00815 -0.00855 0.99734 - D14 3.09968 0.00014 0.00000 -0.00538 -0.00578 3.09391 - D15 -3.13873 -0.00050 0.00000 -0.01656 -0.01588 3.12858 - D16 -1.05473 -0.00103 0.00000 -0.01951 -0.01883 -1.07356 - D17 1.03906 -0.00048 0.00000 -0.01674 -0.01606 1.02300 - Item Value Threshold Converged? - Maximum Force 0.004476 0.000450 NO - RMS Force 0.001639 0.000300 NO - Maximum Displacement 0.125671 0.001800 NO - RMS Displacement 0.039241 0.001200 NO - Predicted change in Energy=-1.398941D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.046883 -0.059024 -0.051055 - 2 6 0 -1.460787 -0.092798 -0.078106 - 3 6 0 -2.134078 1.279902 -0.129306 - 4 8 0 0.756867 -0.826316 -0.615575 - 5 8 0 0.531123 0.913134 0.718840 - 6 1 0 -1.740021 -0.700769 -0.929005 - 7 1 0 -1.772220 -0.630532 0.814250 - 8 1 0 -1.823432 1.835031 -1.008009 - 9 1 0 -3.211133 1.161416 -0.175595 - 10 1 0 -1.893108 1.870516 0.744929 - 11 1 0 1.482406 0.851141 0.708633 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508290 0.000000 - 3 C 2.560358 1.529787 0.000000 - 4 O 1.188065 2.396854 3.609733 0.000000 - 5 O 1.331284 2.369541 2.820845 2.203930 0.000000 - 6 H 2.091807 1.082418 2.172063 2.519613 3.237000 - 7 H 2.093922 1.087404 2.161249 2.911875 2.774418 - 8 H 2.828654 2.170889 1.084799 3.727562 3.061998 - 9 H 3.481328 2.155520 1.084541 4.459785 3.855663 - 10 H 2.849610 2.172301 1.082210 4.018239 2.606560 - 11 H 1.861787 3.189414 3.736968 2.256944 0.953355 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.744966 0.000000 - 8 H 2.538402 3.066309 0.000000 - 9 H 2.489885 2.502267 1.752822 0.000000 - 10 H 3.071969 2.504927 1.754681 1.757094 0.000000 - 11 H 3.933740 3.577583 3.852721 4.786171 3.526263 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.641089 -0.115273 -0.027766 - 2 6 0 0.732619 -0.662752 -0.324634 - 3 6 0 1.890066 0.164755 0.237324 - 4 8 0 -1.595881 -0.772439 0.233009 - 5 8 0 -0.704313 1.210877 -0.125982 - 6 1 0 0.749894 -1.675246 0.057710 - 7 1 0 0.809656 -0.729118 -1.407274 - 8 1 0 1.820593 0.251609 1.316406 - 9 1 0 2.834390 -0.314566 0.003377 - 10 1 0 1.901223 1.162793 -0.180974 - 11 1 0 -1.603769 1.476646 0.044994 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.6064692 3.9436905 3.0239442 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0153990038 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.66D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999976 -0.006755 0.001773 0.000408 Ang= -0.80 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522986. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844524992 A.U. after 12 cycles - NFock= 12 Conv=0.60D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000372054 -0.000240374 0.000786207 - 2 6 -0.000306179 -0.000501033 -0.001182611 - 3 6 0.000245694 -0.000266148 -0.000014976 - 4 8 -0.000312792 0.000126592 -0.000740059 - 5 8 0.001174574 0.000477653 0.000627329 - 6 1 -0.000049193 -0.000065975 0.000480130 - 7 1 -0.000179979 0.000540722 0.000135262 - 8 1 0.000028445 0.000149121 -0.000000691 - 9 1 0.000197418 -0.000194870 0.000102665 - 10 1 -0.000038390 0.000018975 -0.000040271 - 11 1 -0.001131652 -0.000044663 -0.000152983 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001182611 RMS 0.000472016 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001124650 RMS 0.000302191 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 5 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.40D-03 DEPred=-1.40D-03 R= 1.00D+00 - TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 2.7941D+00 9.0616D-01 - Trust test= 1.00D+00 RLast= 3.02D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00293 0.01776 0.02171 0.04295 0.05777 - Eigenvalues --- 0.06547 0.06788 0.10506 0.13528 0.16407 - Eigenvalues --- 0.16805 0.17933 0.18929 0.21856 0.26461 - Eigenvalues --- 0.29172 0.39174 0.41108 0.45138 0.46262 - Eigenvalues --- 0.47055 0.47922 0.49616 0.54006 0.56137 - Eigenvalues --- 1.118621000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.66468389D-05 EMin= 2.93208208D-03 - Quartic linear search produced a step of 0.10255. - Iteration 1 RMS(Cart)= 0.00467417 RMS(Int)= 0.00006397 - Iteration 2 RMS(Cart)= 0.00002934 RMS(Int)= 0.00005961 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005961 - Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000132 - Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000148 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85026 0.00012 -0.00025 0.00047 0.00022 2.85047 - R2 2.24512 0.00008 -0.00006 0.00013 0.00007 2.24519 - R3 2.51576 0.00061 -0.00004 0.00109 0.00105 2.51681 - R4 2.89088 -0.00046 0.00035 -0.00096 -0.00061 2.89027 - R5 2.04547 -0.00033 0.00001 -0.00140 -0.00138 2.04409 - R6 2.05490 -0.00010 -0.00006 0.00005 -0.00001 2.05489 - R7 2.04997 0.00009 0.00001 0.00022 0.00022 2.05020 - R8 2.04949 -0.00018 0.00001 -0.00037 -0.00036 2.04913 - R9 2.04508 -0.00003 -0.00002 -0.00029 -0.00031 2.04477 - R10 1.80158 -0.00112 0.00017 -0.00242 -0.00225 1.79933 - A1 2.18263 -0.00063 0.00089 -0.00270 -0.00197 2.18066 - A2 1.97177 0.00026 -0.00058 0.00190 0.00117 1.97294 - A3 2.12826 0.00039 0.00039 0.00084 0.00108 2.12934 - A4 2.00473 -0.00032 -0.00102 -0.00101 -0.00214 2.00259 - A5 1.85933 0.00020 -0.00021 0.00381 0.00355 1.86288 - A6 1.85734 0.00027 0.00084 -0.00017 0.00051 1.85784 - A7 1.94352 0.00014 0.00611 -0.00102 0.00513 1.94865 - A8 1.92319 -0.00025 -0.00630 -0.00178 -0.00808 1.91511 - A9 1.86865 0.00001 0.00080 0.00043 0.00134 1.86999 - A10 1.93935 0.00020 -0.00043 0.00272 0.00230 1.94164 - A11 1.91822 -0.00035 0.00030 -0.00238 -0.00209 1.91614 - A12 1.94408 0.00008 -0.00002 -0.00050 -0.00052 1.94355 - A13 1.88149 0.00011 -0.00018 0.00088 0.00070 1.88219 - A14 1.88737 -0.00011 0.00026 -0.00052 -0.00026 1.88711 - A15 1.89150 0.00007 0.00008 -0.00019 -0.00011 1.89138 - A16 1.88522 -0.00035 0.00030 -0.00244 -0.00215 1.88308 - D1 -2.47806 0.00024 0.00958 0.00144 0.01101 -2.46705 - D2 -0.31746 0.00035 0.01658 0.00233 0.01889 -0.29857 - D3 1.67205 0.00057 0.01778 0.00448 0.02228 1.69433 - D4 0.69813 -0.00004 0.00000 0.00000 -0.00000 0.69813 - D5 2.85873 0.00008 0.00700 0.00090 0.00788 2.86661 - D6 -1.43494 0.00030 0.00820 0.00304 0.01126 -1.42368 - D7 3.10813 0.00017 0.00458 0.00329 0.00787 3.11600 - D8 -0.00009 -0.00007 -0.00470 0.00199 -0.00271 -0.00279 - D9 1.03150 0.00007 0.00304 -0.00002 0.00299 1.03449 - D10 3.11255 0.00011 0.00274 0.00126 0.00396 3.11652 - D11 -1.07407 0.00002 0.00302 -0.00088 0.00211 -1.07196 - D12 -1.08371 -0.00006 -0.00057 -0.00353 -0.00415 -1.08786 - D13 0.99734 -0.00002 -0.00088 -0.00225 -0.00318 0.99417 - D14 3.09391 -0.00012 -0.00059 -0.00440 -0.00503 3.08887 - D15 3.12858 0.00001 -0.00163 -0.00227 -0.00382 3.12475 - D16 -1.07356 0.00005 -0.00193 -0.00100 -0.00285 -1.07641 - D17 1.02300 -0.00005 -0.00165 -0.00314 -0.00471 1.01830 - Item Value Threshold Converged? - Maximum Force 0.001125 0.000450 NO - RMS Force 0.000306 0.000300 NO - Maximum Displacement 0.013284 0.001800 NO - RMS Displacement 0.004682 0.001200 NO - Predicted change in Energy=-2.076311D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.046607 -0.059776 -0.049092 - 2 6 0 -1.461084 -0.094407 -0.080052 - 3 6 0 -2.131988 1.279132 -0.130489 - 4 8 0 0.756669 -0.820355 -0.622605 - 5 8 0 0.529947 0.911260 0.723740 - 6 1 0 -1.741249 -0.706708 -0.926597 - 7 1 0 -1.775347 -0.623716 0.816335 - 8 1 0 -1.821914 1.836165 -1.008335 - 9 1 0 -3.208852 1.160221 -0.175713 - 10 1 0 -1.890416 1.868056 0.744517 - 11 1 0 1.480127 0.851828 0.708289 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508406 0.000000 - 3 C 2.558433 1.529466 0.000000 - 4 O 1.188102 2.395787 3.604770 0.000000 - 5 O 1.331840 2.371002 2.819740 2.205117 0.000000 - 6 H 2.094030 1.081685 2.174863 2.518913 3.240334 - 7 H 2.094399 1.087401 2.155110 2.918959 2.771120 - 8 H 2.829507 2.172329 1.084918 3.722228 3.063785 - 9 H 3.478856 2.153587 1.084352 4.455082 3.853520 - 10 H 2.845771 2.171520 1.082046 4.012934 2.602699 - 11 H 1.860007 3.188661 3.732762 2.256295 0.952162 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.745240 0.000000 - 8 H 2.545466 3.063104 0.000000 - 9 H 2.490605 2.494299 1.753214 0.000000 - 10 H 3.073155 2.495461 1.754480 1.756738 0.000000 - 11 H 3.934355 3.575893 3.849570 4.781536 3.520595 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.641144 -0.115457 -0.031657 - 2 6 0 0.733140 -0.662767 -0.326758 - 3 6 0 1.887241 0.165177 0.240538 - 4 8 0 -1.592960 -0.774265 0.235935 - 5 8 0 -0.705304 1.211423 -0.126902 - 6 1 0 0.750287 -1.678478 0.044833 - 7 1 0 0.817272 -0.716164 -1.409584 - 8 1 0 1.817830 0.248609 1.320013 - 9 1 0 2.831985 -0.311731 0.004237 - 10 1 0 1.896538 1.164467 -0.174378 - 11 1 0 -1.603217 1.474321 0.049875 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.5825771 3.9498435 3.0279251 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0367456523 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.64D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 1.000000 -0.000822 0.000160 -0.000448 Ang= -0.11 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523013. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844544987 A.U. after 11 cycles - NFock= 11 Conv=0.65D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000122565 0.000424524 -0.000985050 - 2 6 0.000004557 0.000011862 0.001152090 - 3 6 -0.000000836 -0.000112942 -0.000717848 - 4 8 0.000062283 0.000083738 0.000028619 - 5 8 -0.000184339 -0.000447731 0.000443266 - 6 1 0.000014662 -0.000004574 -0.000020394 - 7 1 -0.000045514 -0.000031726 -0.000002285 - 8 1 -0.000011216 0.000043116 0.000005449 - 9 1 0.000015883 0.000003737 0.000020254 - 10 1 0.000012704 0.000013187 0.000045629 - 11 1 0.000254380 0.000016809 0.000030269 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001152090 RMS 0.000327455 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000658772 RMS 0.000161827 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 5 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -2.00D-05 DEPred=-2.08D-05 R= 9.63D-01 - TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 2.7941D+00 1.1621D-01 - Trust test= 9.63D-01 RLast= 3.87D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00293 0.01776 0.02165 0.04247 0.05785 - Eigenvalues --- 0.06542 0.06787 0.10496 0.13494 0.16458 - Eigenvalues --- 0.16847 0.17906 0.18999 0.21841 0.26636 - Eigenvalues --- 0.29382 0.39221 0.41122 0.45144 0.46256 - Eigenvalues --- 0.47121 0.47936 0.50551 0.53994 0.56452 - Eigenvalues --- 1.118961000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-4.29984550D-07. - DidBck=F Rises=F RFO-DIIS coefs: 0.99356 0.00644 - Iteration 1 RMS(Cart)= 0.00026211 RMS(Int)= 0.00000012 - Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 - Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000039 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85047 0.00000 -0.00000 -0.00003 -0.00003 2.85044 - R2 2.24519 -0.00003 -0.00000 -0.00002 -0.00002 2.24517 - R3 2.51681 -0.00001 -0.00001 -0.00001 -0.00002 2.51680 - R4 2.89027 -0.00003 0.00000 -0.00007 -0.00007 2.89020 - R5 2.04409 0.00001 0.00001 0.00010 0.00011 2.04420 - R6 2.05489 0.00003 0.00000 0.00003 0.00003 2.05492 - R7 2.05020 0.00001 -0.00000 0.00004 0.00004 2.05024 - R8 2.04913 -0.00002 0.00000 -0.00005 -0.00005 2.04908 - R9 2.04477 0.00005 0.00000 0.00011 0.00011 2.04488 - R10 1.79933 0.00025 0.00001 0.00044 0.00045 1.79978 - A1 2.18066 0.00011 0.00001 0.00041 0.00042 2.18108 - A2 1.97294 0.00000 -0.00001 -0.00011 -0.00011 1.97282 - A3 2.12934 -0.00012 -0.00001 -0.00029 -0.00030 2.12905 - A4 2.00259 0.00004 0.00001 0.00006 0.00007 2.00266 - A5 1.86288 -0.00002 -0.00002 -0.00039 -0.00042 1.86246 - A6 1.85784 0.00001 -0.00000 0.00052 0.00052 1.85836 - A7 1.94865 -0.00026 -0.00003 -0.00011 -0.00014 1.94851 - A8 1.91511 0.00024 0.00005 0.00005 0.00010 1.91521 - A9 1.86999 -0.00001 -0.00001 -0.00011 -0.00012 1.86987 - A10 1.94164 0.00007 -0.00001 0.00048 0.00046 1.94210 - A11 1.91614 -0.00000 0.00001 -0.00009 -0.00008 1.91606 - A12 1.94355 -0.00004 0.00000 -0.00024 -0.00024 1.94331 - A13 1.88219 -0.00001 -0.00000 0.00006 0.00006 1.88225 - A14 1.88711 -0.00002 0.00000 -0.00009 -0.00008 1.88702 - A15 1.89138 0.00000 0.00000 -0.00012 -0.00012 1.89127 - A16 1.88308 0.00008 0.00001 0.00037 0.00038 1.88346 - D1 -2.46705 0.00029 -0.00007 0.00074 0.00067 -2.46638 - D2 -0.29857 -0.00003 -0.00012 0.00034 0.00022 -0.29835 - D3 1.69433 -0.00004 -0.00014 0.00027 0.00013 1.69446 - D4 0.69813 0.00066 0.00000 0.00000 0.00000 0.69813 - D5 2.86661 0.00033 -0.00005 -0.00040 -0.00045 2.86616 - D6 -1.42368 0.00032 -0.00007 -0.00047 -0.00054 -1.42422 - D7 3.11600 -0.00018 -0.00005 0.00014 0.00009 3.11609 - D8 -0.00279 0.00017 0.00002 -0.00059 -0.00057 -0.00336 - D9 1.03449 -0.00015 -0.00002 -0.00033 -0.00035 1.03414 - D10 3.11652 -0.00013 -0.00003 -0.00002 -0.00004 3.11648 - D11 -1.07196 -0.00015 -0.00001 -0.00038 -0.00040 -1.07236 - D12 -1.08786 0.00006 0.00003 0.00024 0.00026 -1.08760 - D13 0.99417 0.00008 0.00002 0.00055 0.00057 0.99474 - D14 3.08887 0.00006 0.00003 0.00019 0.00022 3.08909 - D15 3.12475 0.00007 0.00002 0.00041 0.00044 3.12519 - D16 -1.07641 0.00009 0.00002 0.00073 0.00075 -1.07566 - D17 1.01830 0.00007 0.00003 0.00036 0.00039 1.01869 - Item Value Threshold Converged? - Maximum Force 0.000252 0.000450 YES - RMS Force 0.000053 0.000300 YES - Maximum Displacement 0.001111 0.001800 YES - RMS Displacement 0.000262 0.001200 YES - Predicted change in Energy=-2.172655D-07 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5084 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1881 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.3318 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5295 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0817 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0874 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.0849 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0844 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.082 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9522 -DE/DX = 0.0003 ! - ! A1 A(2,1,4) 124.9427 -DE/DX = 0.0001 ! - ! A2 A(2,1,5) 113.0409 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 122.0023 -DE/DX = -0.0001 ! - ! A4 A(1,2,3) 114.7402 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 106.7349 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 106.4467 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 111.6497 -DE/DX = -0.0003 ! - ! A8 A(3,2,7) 109.7278 -DE/DX = 0.0002 ! - ! A9 A(6,2,7) 107.1424 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.2479 -DE/DX = 0.0001 ! - ! A11 A(2,3,9) 109.7866 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.3573 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 107.8417 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.1232 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.3683 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 107.8924 -DE/DX = 0.0001 ! - ! D1 D(4,1,2,3) -141.3515 -DE/DX = 0.0003 ! - ! D2 D(4,1,2,6) -17.1065 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) 97.0778 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) 39.9998 -DE/DX = 0.0007 ! - ! D5 D(5,1,2,6) 164.2448 -DE/DX = 0.0003 ! - ! D6 D(5,1,2,7) -81.5708 -DE/DX = 0.0003 ! - ! D7 D(2,1,5,11) 178.5338 -DE/DX = -0.0002 ! - ! D8 D(4,1,5,11) -0.16 -DE/DX = 0.0002 ! - ! D9 D(1,2,3,8) 59.2721 -DE/DX = -0.0001 ! - ! D10 D(1,2,3,9) 178.5633 -DE/DX = -0.0001 ! - ! D11 D(1,2,3,10) -61.4189 -DE/DX = -0.0002 ! - ! D12 D(6,2,3,8) -62.3297 -DE/DX = 0.0001 ! - ! D13 D(6,2,3,9) 56.9616 -DE/DX = 0.0001 ! - ! D14 D(6,2,3,10) 176.9794 -DE/DX = 0.0001 ! - ! D15 D(7,2,3,8) 179.0352 -DE/DX = 0.0001 ! - ! D16 D(7,2,3,9) -61.6736 -DE/DX = 0.0001 ! - ! D17 D(7,2,3,10) 58.3442 -DE/DX = 0.0001 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02493920 RMS(Int)= 0.02009277 - Iteration 2 RMS(Cart)= 0.00055428 RMS(Int)= 0.02008842 - Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.02008842 - Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.02008842 - Iteration 1 RMS(Cart)= 0.01425030 RMS(Int)= 0.01144257 - Iteration 2 RMS(Cart)= 0.00813382 RMS(Int)= 0.01276815 - Iteration 3 RMS(Cart)= 0.00463797 RMS(Int)= 0.01449154 - Iteration 4 RMS(Cart)= 0.00264344 RMS(Int)= 0.01568688 - Iteration 5 RMS(Cart)= 0.00150633 RMS(Int)= 0.01642102 - Iteration 6 RMS(Cart)= 0.00085827 RMS(Int)= 0.01685405 - Iteration 7 RMS(Cart)= 0.00048900 RMS(Int)= 0.01710514 - Iteration 8 RMS(Cart)= 0.00027860 RMS(Int)= 0.01724955 - Iteration 9 RMS(Cart)= 0.00015872 RMS(Int)= 0.01733225 - Iteration 10 RMS(Cart)= 0.00009043 RMS(Int)= 0.01737950 - Iteration 11 RMS(Cart)= 0.00005152 RMS(Int)= 0.01740646 - Iteration 12 RMS(Cart)= 0.00002935 RMS(Int)= 0.01742184 - Iteration 13 RMS(Cart)= 0.00001672 RMS(Int)= 0.01743060 - Iteration 14 RMS(Cart)= 0.00000953 RMS(Int)= 0.01743560 - Iteration 15 RMS(Cart)= 0.00000543 RMS(Int)= 0.01743844 - Iteration 16 RMS(Cart)= 0.00000309 RMS(Int)= 0.01744007 - Iteration 17 RMS(Cart)= 0.00000176 RMS(Int)= 0.01744099 - Iteration 18 RMS(Cart)= 0.00000100 RMS(Int)= 0.01744152 - Iteration 19 RMS(Cart)= 0.00000057 RMS(Int)= 0.01744182 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.051446 -0.024401 -0.075301 - 2 6 0 -1.455744 -0.080429 -0.046528 - 3 6 0 -2.147487 1.279810 -0.149955 - 4 8 0 0.749351 -0.765918 -0.687529 - 5 8 0 0.553411 0.859432 0.786130 - 6 1 0 -1.763801 -0.674444 -0.896538 - 7 1 0 -1.723979 -0.637242 0.848319 - 8 1 0 -1.854131 1.803005 -1.054106 - 9 1 0 -3.222817 1.143330 -0.179119 - 10 1 0 -1.906550 1.909590 0.696507 - 11 1 0 1.502803 0.788966 0.758120 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508506 0.000000 - 3 C 2.557704 1.529528 0.000000 - 4 O 1.188167 2.396502 3.586873 0.000000 - 5 O 1.332363 2.369253 2.889259 2.202686 0.000000 - 6 H 2.095737 1.081791 2.126902 2.523487 3.248633 - 7 H 2.093032 1.087539 2.202498 2.914232 2.725876 - 8 H 2.815794 2.172844 1.085025 3.675848 3.173807 - 9 H 3.477812 2.153535 1.084349 4.436420 3.907966 - 10 H 2.858279 2.171521 1.082206 4.015932 2.676242 - 11 H 1.860804 3.186896 3.793434 2.252832 0.952416 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.745708 0.000000 - 8 H 2.484097 3.096928 0.000000 - 9 H 2.438795 2.544127 1.753304 0.000000 - 10 H 3.038980 2.557877 1.754638 1.756825 0.000000 - 11 H 3.943370 3.529068 3.947334 4.830681 3.589329 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.630271 -0.116997 -0.006539 - 2 6 0 0.746780 -0.598439 -0.390641 - 3 6 0 1.896997 0.165722 0.267018 - 4 8 0 -1.551179 -0.821954 0.251734 - 5 8 0 -0.770651 1.202249 -0.129323 - 6 1 0 0.815447 -1.632447 -0.080183 - 7 1 0 0.782705 -0.586564 -1.477521 - 8 1 0 1.825267 0.130550 1.349098 - 9 1 0 2.843715 -0.279686 -0.017849 - 10 1 0 1.903970 1.204556 -0.036207 - 11 1 0 -1.677506 1.419514 0.064341 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.4875412 3.9053628 3.0309715 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7825078774 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.76D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999765 -0.018052 -0.002458 -0.011754 Ang= -2.48 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522958. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843331012 A.U. after 12 cycles - NFock= 12 Conv=0.66D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000899731 -0.011108981 0.012077306 - 2 6 -0.000557079 0.001783034 -0.014339651 - 3 6 -0.000073831 0.000649039 0.008167575 - 4 8 -0.000158493 0.003864637 -0.005131146 - 5 8 -0.001047973 0.003764776 -0.003028471 - 6 1 0.002763857 -0.004486971 0.001178575 - 7 1 -0.001837905 0.005100122 0.000943237 - 8 1 0.000570775 -0.001193894 -0.000115730 - 9 1 0.000056111 0.000290971 0.000131313 - 10 1 -0.000523092 0.001275225 0.000154359 - 11 1 -0.000092100 0.000062043 -0.000037368 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.014339651 RMS 0.004523711 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006668460 RMS 0.002253625 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 6 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00293 0.01776 0.02170 0.04286 0.05772 - Eigenvalues --- 0.06554 0.06787 0.10497 0.13496 0.16462 - Eigenvalues --- 0.16850 0.17892 0.19005 0.21726 0.26597 - Eigenvalues --- 0.29338 0.39237 0.41088 0.45117 0.46256 - Eigenvalues --- 0.47111 0.47934 0.50534 0.54000 0.56442 - Eigenvalues --- 1.118931000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.63652878D-03 EMin= 2.93291516D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.04019733 RMS(Int)= 0.00174993 - Iteration 2 RMS(Cart)= 0.00193183 RMS(Int)= 0.00054196 - Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00054196 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054196 - Iteration 1 RMS(Cart)= 0.00002505 RMS(Int)= 0.00001945 - Iteration 2 RMS(Cart)= 0.00001425 RMS(Int)= 0.00002170 - Iteration 3 RMS(Cart)= 0.00000810 RMS(Int)= 0.00002463 - Iteration 4 RMS(Cart)= 0.00000461 RMS(Int)= 0.00002665 - Iteration 5 RMS(Cart)= 0.00000262 RMS(Int)= 0.00002789 - Iteration 6 RMS(Cart)= 0.00000149 RMS(Int)= 0.00002862 - Iteration 7 RMS(Cart)= 0.00000085 RMS(Int)= 0.00002905 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85066 -0.00060 0.00000 -0.00175 -0.00175 2.84891 - R2 2.24531 0.00014 0.00000 -0.00061 -0.00061 2.24470 - R3 2.51780 0.00013 0.00000 0.00068 0.00068 2.51848 - R4 2.89039 0.00033 0.00000 0.00194 0.00194 2.89233 - R5 2.04429 0.00075 0.00000 0.00005 0.00005 2.04434 - R6 2.05515 -0.00138 0.00000 -0.00086 -0.00086 2.05429 - R7 2.05040 -0.00032 0.00000 0.00039 0.00039 2.05079 - R8 2.04912 -0.00010 0.00000 -0.00062 -0.00062 2.04850 - R9 2.04507 0.00075 0.00000 0.00077 0.00077 2.04584 - R10 1.79980 -0.00010 0.00000 0.00196 0.00196 1.80176 - A1 2.18159 0.00090 0.00000 0.01041 0.00891 2.19049 - A2 1.97004 -0.00159 0.00000 -0.00344 -0.00494 1.96510 - A3 2.12450 0.00134 0.00000 0.00431 0.00280 2.12731 - A4 2.00154 -0.00037 0.00000 -0.01064 -0.01138 1.99016 - A5 1.86494 -0.00257 0.00000 -0.00423 -0.00458 1.86036 - A6 1.85578 0.00262 0.00000 0.01426 0.01290 1.86868 - A7 1.88221 0.00612 0.00000 0.05885 0.05924 1.94145 - A8 1.98168 -0.00576 0.00000 -0.06313 -0.06298 1.91870 - A9 1.87041 0.00000 0.00000 0.00826 0.00920 1.87961 - A10 1.94217 -0.00228 0.00000 0.00031 0.00031 1.94249 - A11 1.91599 0.00041 0.00000 0.00043 0.00043 1.91643 - A12 1.94330 0.00202 0.00000 -0.00143 -0.00143 1.94187 - A13 1.88220 0.00056 0.00000 -0.00004 -0.00004 1.88216 - A14 1.88701 0.00011 0.00000 0.00139 0.00139 1.88840 - A15 1.89132 -0.00084 0.00000 -0.00064 -0.00064 1.89068 - A16 1.88332 0.00002 0.00000 0.00312 0.00312 1.88643 - D1 -2.39495 -0.00079 0.00000 0.10050 0.10052 -2.29444 - D2 -0.31029 0.00489 0.00000 0.16505 0.16500 -0.14530 - D3 1.68308 0.00493 0.00000 0.17915 0.17941 1.86249 - D4 0.87266 -0.00667 0.00000 0.00000 -0.00000 0.87266 - D5 2.95733 -0.00099 0.00000 0.06455 0.06448 3.02180 - D6 -1.33249 -0.00095 0.00000 0.07866 0.07889 -1.25360 - D7 3.06648 0.00288 0.00000 0.05276 0.05256 3.11904 - D8 0.04623 -0.00276 0.00000 -0.04454 -0.04434 0.00190 - D9 1.00283 0.00096 0.00000 0.02753 0.02720 1.03003 - D10 3.08511 0.00048 0.00000 0.02796 0.02763 3.11274 - D11 -1.10370 0.00100 0.00000 0.02652 0.02620 -1.07751 - D12 -1.07216 0.00014 0.00000 -0.00185 -0.00221 -1.07438 - D13 1.01011 -0.00034 0.00000 -0.00142 -0.00178 1.00833 - D14 3.10449 0.00018 0.00000 -0.00286 -0.00322 3.10127 - D15 3.14133 -0.00050 0.00000 -0.01355 -0.01286 3.12847 - D16 -1.05958 -0.00098 0.00000 -0.01312 -0.01243 -1.07201 - D17 1.03479 -0.00046 0.00000 -0.01456 -0.01386 1.02093 - Item Value Threshold Converged? - Maximum Force 0.004510 0.000450 NO - RMS Force 0.001655 0.000300 NO - Maximum Displacement 0.116012 0.001800 NO - RMS Displacement 0.040560 0.001200 NO - Predicted change in Energy=-1.444387D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.045585 -0.040493 -0.067294 - 2 6 0 -1.460986 -0.094637 -0.057146 - 3 6 0 -2.134524 1.276407 -0.152938 - 4 8 0 0.755254 -0.705875 -0.748920 - 5 8 0 0.532419 0.833875 0.812836 - 6 1 0 -1.752697 -0.732914 -0.880453 - 7 1 0 -1.756281 -0.589016 0.864887 - 8 1 0 -1.844159 1.795638 -1.060577 - 9 1 0 -3.211720 1.156064 -0.169309 - 10 1 0 -1.874599 1.901378 0.691988 - 11 1 0 1.484206 0.801274 0.766926 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507578 0.000000 - 3 C 2.548419 1.530553 0.000000 - 4 O 1.187846 2.400809 3.554639 0.000000 - 5 O 1.332724 2.364881 2.870739 2.204443 0.000000 - 6 H 2.091529 1.081817 2.170817 2.511543 3.247123 - 7 H 2.101561 1.087086 2.158435 2.987614 2.695454 - 8 H 2.815870 2.174128 1.085229 3.621001 3.175341 - 9 H 3.471627 2.154507 1.084021 4.420367 3.884198 - 10 H 2.834516 2.171717 1.082612 3.973678 2.635887 - 11 H 1.863900 3.186833 3.763922 2.258465 0.953451 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.751265 0.000000 - 8 H 2.536609 3.066221 0.000000 - 9 H 2.490524 2.496632 1.753179 0.000000 - 10 H 3.070331 2.499191 1.756016 1.756479 0.000000 - 11 H 3.942732 3.527500 3.925116 4.801472 3.535168 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.633144 -0.123015 -0.041774 - 2 6 0 0.749649 -0.594866 -0.413302 - 3 6 0 1.877040 0.160849 0.294141 - 4 8 0 -1.538705 -0.822929 0.276122 - 5 8 0 -0.764585 1.200018 -0.133746 - 6 1 0 0.785811 -1.652532 -0.188885 - 7 1 0 0.846647 -0.482104 -1.490164 - 8 1 0 1.793745 0.073748 1.372657 - 9 1 0 2.835859 -0.251085 0.000754 - 10 1 0 1.865670 1.212665 0.038008 - 11 1 0 -1.662680 1.424783 0.094234 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.3761281 3.9386204 3.0680094 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.9744027237 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.70D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999969 -0.007637 0.002007 -0.000662 Ang= -0.91 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15523056. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844753750 A.U. after 12 cycles - NFock= 12 Conv=0.60D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000947766 0.000151418 0.001556797 - 2 6 0.000160939 -0.000809915 -0.001459383 - 3 6 0.000281003 0.000401754 0.000438033 - 4 8 -0.000603877 0.000042581 -0.000791622 - 5 8 0.000917224 0.000285170 0.000277197 - 6 1 -0.000339013 -0.000143124 0.000385873 - 7 1 0.000122967 0.000450250 -0.000141282 - 8 1 0.000051062 -0.000281917 0.000060506 - 9 1 -0.000128815 0.000006438 -0.000025979 - 10 1 -0.000062577 -0.000027799 -0.000137617 - 11 1 -0.001346679 -0.000074854 -0.000162524 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001556797 RMS 0.000579333 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001333944 RMS 0.000352984 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 6 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.42D-03 DEPred=-1.44D-03 R= 9.85D-01 - TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 2.7941D+00 9.2643D-01 - Trust test= 9.85D-01 RLast= 3.09D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00293 0.01777 0.02172 0.04282 0.05807 - Eigenvalues --- 0.06550 0.06781 0.10438 0.13636 0.16466 - Eigenvalues --- 0.16834 0.17814 0.18912 0.21873 0.26792 - Eigenvalues --- 0.29417 0.39230 0.41079 0.45128 0.46258 - Eigenvalues --- 0.47136 0.47933 0.50563 0.53970 0.56468 - Eigenvalues --- 1.118951000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.27561813D-05 EMin= 2.93357964D-03 - Quartic linear search produced a step of 0.08384. - Iteration 1 RMS(Cart)= 0.00492580 RMS(Int)= 0.00005558 - Iteration 2 RMS(Cart)= 0.00002673 RMS(Int)= 0.00005129 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005129 - Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000121 - Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000135 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84891 -0.00008 -0.00015 0.00009 -0.00006 2.84885 - R2 2.24470 0.00007 -0.00005 0.00013 0.00008 2.24478 - R3 2.51848 0.00006 0.00006 -0.00012 -0.00006 2.51842 - R4 2.89233 0.00001 0.00016 0.00017 0.00033 2.89265 - R5 2.04434 -0.00012 0.00000 -0.00091 -0.00090 2.04343 - R6 2.05429 -0.00036 -0.00007 -0.00046 -0.00053 2.05377 - R7 2.05079 -0.00017 0.00003 -0.00039 -0.00036 2.05043 - R8 2.04850 0.00013 -0.00005 0.00037 0.00031 2.04882 - R9 2.04584 -0.00014 0.00006 -0.00049 -0.00043 2.04541 - R10 1.80176 -0.00133 0.00016 -0.00248 -0.00231 1.79945 - A1 2.19049 -0.00091 0.00075 -0.00366 -0.00305 2.18744 - A2 1.96510 0.00008 -0.00041 0.00158 0.00103 1.96613 - A3 2.12731 0.00085 0.00023 0.00210 0.00220 2.12950 - A4 1.99016 -0.00063 -0.00095 -0.00218 -0.00321 1.98694 - A5 1.86036 0.00053 -0.00038 0.00608 0.00567 1.86603 - A6 1.86868 0.00009 0.00108 -0.00205 -0.00111 1.86758 - A7 1.94145 0.00011 0.00497 -0.00099 0.00401 1.94546 - A8 1.91870 0.00003 -0.00528 -0.00015 -0.00543 1.91327 - A9 1.87961 -0.00010 0.00077 -0.00056 0.00029 1.87990 - A10 1.94249 -0.00038 0.00003 -0.00177 -0.00175 1.94074 - A11 1.91643 0.00007 0.00004 0.00055 0.00059 1.91702 - A12 1.94187 0.00017 -0.00012 0.00061 0.00049 1.94236 - A13 1.88216 0.00009 -0.00000 0.00000 -0.00000 1.88216 - A14 1.88840 0.00010 0.00012 0.00044 0.00056 1.88896 - A15 1.89068 -0.00004 -0.00005 0.00020 0.00014 1.89082 - A16 1.88643 -0.00044 0.00026 -0.00218 -0.00192 1.88452 - D1 -2.29444 0.00020 0.00843 0.00140 0.00982 -2.28462 - D2 -0.14530 0.00032 0.01383 0.00315 0.01697 -0.12832 - D3 1.86249 0.00050 0.01504 0.00444 0.01950 1.88199 - D4 0.87266 -0.00016 -0.00000 0.00000 -0.00000 0.87266 - D5 3.02180 -0.00004 0.00541 0.00175 0.00715 3.02896 - D6 -1.25360 0.00014 0.00661 0.00305 0.00968 -1.24392 - D7 3.11904 0.00022 0.00441 0.00354 0.00795 3.12698 - D8 0.00190 -0.00009 -0.00372 0.00230 -0.00142 0.00048 - D9 1.03003 0.00023 0.00228 0.00376 0.00600 1.03604 - D10 3.11274 0.00015 0.00232 0.00300 0.00528 3.11802 - D11 -1.07751 0.00025 0.00220 0.00399 0.00616 -1.07135 - D12 -1.07438 -0.00009 -0.00019 -0.00190 -0.00212 -1.07650 - D13 1.00833 -0.00017 -0.00015 -0.00266 -0.00284 1.00549 - D14 3.10127 -0.00008 -0.00027 -0.00166 -0.00197 3.09930 - D15 3.12847 -0.00005 -0.00108 -0.00048 -0.00149 3.12698 - D16 -1.07201 -0.00013 -0.00104 -0.00123 -0.00221 -1.07422 - D17 1.02093 -0.00004 -0.00116 -0.00024 -0.00133 1.01960 - Item Value Threshold Converged? - Maximum Force 0.001334 0.000450 NO - RMS Force 0.000355 0.000300 NO - Maximum Displacement 0.014396 0.001800 NO - RMS Displacement 0.004939 0.001200 NO - Predicted change in Energy=-2.013873D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.045194 -0.040810 -0.065394 - 2 6 0 -1.461287 -0.097104 -0.059257 - 3 6 0 -2.132181 1.275555 -0.153226 - 4 8 0 0.754395 -0.698257 -0.755228 - 5 8 0 0.529797 0.831512 0.817942 - 6 1 0 -1.755518 -0.738310 -0.878754 - 7 1 0 -1.757322 -0.585484 0.865403 - 8 1 0 -1.842010 1.792658 -1.061915 - 9 1 0 -3.209893 1.158115 -0.167590 - 10 1 0 -1.868947 1.900218 0.690613 - 11 1 0 1.480273 0.803606 0.767405 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507545 0.000000 - 3 C 2.545878 1.530726 0.000000 - 4 O 1.187886 2.398959 3.548332 0.000000 - 5 O 1.332692 2.365633 2.868182 2.205788 0.000000 - 6 H 2.095382 1.081338 2.173458 2.513270 3.250505 - 7 H 2.100504 1.086806 2.154435 2.991301 2.690919 - 8 H 2.813575 2.172896 1.085040 3.611099 3.175395 - 9 H 3.470368 2.155211 1.084187 4.416674 3.881137 - 10 H 2.828970 2.172047 1.082387 3.965407 2.629129 - 11 H 1.861731 3.185502 3.757675 2.258518 0.952228 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.750840 0.000000 - 8 H 2.539061 3.062236 0.000000 - 9 H 2.493469 2.493426 1.753159 0.000000 - 10 H 3.072070 2.494339 1.756033 1.756521 0.000000 - 11 H 3.944324 3.524372 3.919465 4.795576 3.525015 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.633244 -0.122753 -0.045289 - 2 6 0 0.749623 -0.595048 -0.415843 - 3 6 0 1.873491 0.161252 0.296935 - 4 8 0 -1.535049 -0.824744 0.278794 - 5 8 0 -0.764767 1.200425 -0.134556 - 6 1 0 0.788053 -1.654387 -0.202262 - 7 1 0 0.850556 -0.470637 -1.490776 - 8 1 0 1.788514 0.066049 1.374444 - 9 1 0 2.834650 -0.244797 0.002388 - 10 1 0 1.857992 1.214464 0.047806 - 11 1 0 -1.660457 1.423165 0.099674 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.3505360 3.9477241 3.0741001 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0219539476 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.69D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999999 -0.000951 0.000151 -0.000430 Ang= -0.12 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523070. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844773399 A.U. after 11 cycles - NFock= 11 Conv=0.65D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000071341 0.000396898 -0.000462235 - 2 6 0.000091665 -0.000131847 0.000859760 - 3 6 0.000001734 0.000170028 -0.000383964 - 4 8 0.000074361 0.000031391 -0.000042962 - 5 8 -0.000151888 -0.000360430 0.000185887 - 6 1 -0.000022279 -0.000000037 -0.000045699 - 7 1 0.000007132 -0.000047263 -0.000033201 - 8 1 -0.000021962 0.000003748 -0.000022354 - 9 1 -0.000014010 -0.000004728 -0.000029336 - 10 1 0.000011089 -0.000055476 -0.000032205 - 11 1 0.000095498 -0.000002284 0.000006307 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000859760 RMS 0.000215669 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000445054 RMS 0.000114679 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 6 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.96D-05 DEPred=-2.01D-05 R= 9.76D-01 - TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 2.7941D+00 1.0483D-01 - Trust test= 9.76D-01 RLast= 3.49D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00293 0.01778 0.02177 0.04287 0.05815 - Eigenvalues --- 0.06555 0.06764 0.10429 0.13571 0.16463 - Eigenvalues --- 0.16893 0.17768 0.19029 0.21808 0.27042 - Eigenvalues --- 0.29507 0.39260 0.40870 0.45071 0.46262 - Eigenvalues --- 0.47126 0.47996 0.51499 0.53868 0.56242 - Eigenvalues --- 1.118811000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-4.81001686D-07. - DidBck=F Rises=F RFO-DIIS coefs: 0.99843 0.00157 - Iteration 1 RMS(Cart)= 0.00053741 RMS(Int)= 0.00000019 - Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000008 - Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000037 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84885 -0.00005 0.00000 -0.00007 -0.00007 2.84878 - R2 2.24478 0.00005 -0.00000 0.00005 0.00005 2.24483 - R3 2.51842 -0.00013 0.00000 -0.00020 -0.00020 2.51822 - R4 2.89265 0.00014 -0.00000 0.00035 0.00035 2.89300 - R5 2.04343 0.00004 0.00000 0.00015 0.00015 2.04358 - R6 2.05377 -0.00001 0.00000 -0.00006 -0.00005 2.05371 - R7 2.05043 0.00001 0.00000 0.00002 0.00002 2.05044 - R8 2.04882 0.00001 -0.00000 0.00002 0.00002 2.04884 - R9 2.04541 -0.00005 0.00000 -0.00009 -0.00009 2.04533 - R10 1.79945 0.00010 0.00000 0.00018 0.00018 1.79963 - A1 2.18744 0.00011 0.00000 0.00037 0.00037 2.18782 - A2 1.96613 -0.00009 -0.00000 -0.00024 -0.00024 1.96589 - A3 2.12950 -0.00002 -0.00000 -0.00012 -0.00012 2.12939 - A4 1.98694 -0.00009 0.00001 -0.00050 -0.00050 1.98645 - A5 1.86603 0.00005 -0.00001 -0.00006 -0.00007 1.86596 - A6 1.86758 0.00001 0.00000 0.00046 0.00046 1.86803 - A7 1.94546 -0.00018 -0.00001 -0.00032 -0.00032 1.94514 - A8 1.91327 0.00024 0.00001 0.00055 0.00055 1.91382 - A9 1.87990 -0.00002 -0.00000 -0.00009 -0.00009 1.87980 - A10 1.94074 0.00002 0.00000 -0.00000 -0.00000 1.94074 - A11 1.91702 0.00000 -0.00000 -0.00002 -0.00002 1.91699 - A12 1.94236 -0.00005 -0.00000 -0.00018 -0.00018 1.94218 - A13 1.88216 -0.00002 0.00000 -0.00015 -0.00015 1.88201 - A14 1.88896 0.00002 -0.00000 0.00015 0.00014 1.88911 - A15 1.89082 0.00003 -0.00000 0.00022 0.00022 1.89104 - A16 1.88452 0.00002 0.00000 0.00012 0.00013 1.88464 - D1 -2.28462 0.00023 -0.00002 0.00107 0.00106 -2.28356 - D2 -0.12832 -0.00003 -0.00003 0.00030 0.00027 -0.12805 - D3 1.88199 -0.00002 -0.00003 0.00038 0.00035 1.88234 - D4 0.87266 0.00045 0.00000 0.00000 0.00000 0.87266 - D5 3.02896 0.00019 -0.00001 -0.00078 -0.00079 3.02817 - D6 -1.24392 0.00019 -0.00002 -0.00069 -0.00071 -1.24463 - D7 3.12698 -0.00011 -0.00001 0.00033 0.00032 3.12730 - D8 0.00048 0.00009 0.00000 -0.00071 -0.00071 -0.00023 - D9 1.03604 -0.00008 -0.00001 -0.00011 -0.00012 1.03591 - D10 3.11802 -0.00010 -0.00001 -0.00032 -0.00032 3.11770 - D11 -1.07135 -0.00009 -0.00001 -0.00017 -0.00018 -1.07153 - D12 -1.07650 0.00006 0.00000 0.00056 0.00057 -1.07593 - D13 1.00549 0.00005 0.00000 0.00036 0.00037 1.00586 - D14 3.09930 0.00005 0.00000 0.00051 0.00051 3.09981 - D15 3.12698 0.00005 0.00000 0.00053 0.00053 3.12751 - D16 -1.07422 0.00003 0.00000 0.00032 0.00033 -1.07389 - D17 1.01960 0.00004 0.00000 0.00047 0.00047 1.02007 - Item Value Threshold Converged? - Maximum Force 0.000141 0.000450 YES - RMS Force 0.000050 0.000300 YES - Maximum Displacement 0.001375 0.001800 YES - RMS Displacement 0.000537 0.001200 YES - Predicted change in Energy=-2.418902D-07 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5075 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1879 -DE/DX = 0.0001 ! - ! R3 R(1,5) 1.3327 -DE/DX = -0.0001 ! - ! R4 R(2,3) 1.5307 -DE/DX = 0.0001 ! - ! R5 R(2,6) 1.0813 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0868 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.085 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0842 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0824 -DE/DX = -0.0001 ! - ! R10 R(5,11) 0.9522 -DE/DX = 0.0001 ! - ! A1 A(2,1,4) 125.3312 -DE/DX = 0.0001 ! - ! A2 A(2,1,5) 112.6509 -DE/DX = -0.0001 ! - ! A3 A(4,1,5) 122.0116 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 113.8435 -DE/DX = -0.0001 ! - ! A5 A(1,2,6) 106.9157 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 107.0042 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 111.4668 -DE/DX = -0.0002 ! - ! A8 A(3,2,7) 109.622 -DE/DX = 0.0002 ! - ! A9 A(6,2,7) 107.7102 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.1963 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 109.837 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.289 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 107.84 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.2295 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.3359 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 107.9748 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) -130.8989 -DE/DX = 0.0002 ! - ! D2 D(4,1,2,6) -7.3524 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) 107.8299 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) 49.9998 -DE/DX = 0.0004 ! - ! D5 D(5,1,2,6) 173.5464 -DE/DX = 0.0002 ! - ! D6 D(5,1,2,7) -71.2714 -DE/DX = 0.0002 ! - ! D7 D(2,1,5,11) 179.1628 -DE/DX = -0.0001 ! - ! D8 D(4,1,5,11) 0.0275 -DE/DX = 0.0001 ! - ! D9 D(1,2,3,8) 59.3605 -DE/DX = -0.0001 ! - ! D10 D(1,2,3,9) 178.6496 -DE/DX = -0.0001 ! - ! D11 D(1,2,3,10) -61.3837 -DE/DX = -0.0001 ! - ! D12 D(6,2,3,8) -61.6787 -DE/DX = 0.0001 ! - ! D13 D(6,2,3,9) 57.6104 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 177.5771 -DE/DX = 0.0001 ! - ! D15 D(7,2,3,8) 179.1627 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -61.5482 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 58.4185 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02584919 RMS(Int)= 0.02007866 - Iteration 2 RMS(Cart)= 0.00056699 RMS(Int)= 0.02007406 - Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.02007406 - Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.02007406 - Iteration 1 RMS(Cart)= 0.01473274 RMS(Int)= 0.01141853 - Iteration 2 RMS(Cart)= 0.00839158 RMS(Int)= 0.01274193 - Iteration 3 RMS(Cart)= 0.00477638 RMS(Int)= 0.01445963 - Iteration 4 RMS(Cart)= 0.00271797 RMS(Int)= 0.01564913 - Iteration 5 RMS(Cart)= 0.00154649 RMS(Int)= 0.01637859 - Iteration 6 RMS(Cart)= 0.00087990 RMS(Int)= 0.01680825 - Iteration 7 RMS(Cart)= 0.00050062 RMS(Int)= 0.01705704 - Iteration 8 RMS(Cart)= 0.00028483 RMS(Int)= 0.01719992 - Iteration 9 RMS(Cart)= 0.00016205 RMS(Int)= 0.01728164 - Iteration 10 RMS(Cart)= 0.00009220 RMS(Int)= 0.01732826 - Iteration 11 RMS(Cart)= 0.00005246 RMS(Int)= 0.01735483 - Iteration 12 RMS(Cart)= 0.00002984 RMS(Int)= 0.01736996 - Iteration 13 RMS(Cart)= 0.00001698 RMS(Int)= 0.01737857 - Iteration 14 RMS(Cart)= 0.00000966 RMS(Int)= 0.01738348 - Iteration 15 RMS(Cart)= 0.00000550 RMS(Int)= 0.01738627 - Iteration 16 RMS(Cart)= 0.00000313 RMS(Int)= 0.01738785 - Iteration 17 RMS(Cart)= 0.00000178 RMS(Int)= 0.01738876 - Iteration 18 RMS(Cart)= 0.00000101 RMS(Int)= 0.01738927 - Iteration 19 RMS(Cart)= 0.00000058 RMS(Int)= 0.01738956 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.049746 -0.000014 -0.085654 - 2 6 0 -1.454527 -0.079573 -0.024619 - 3 6 0 -2.150493 1.275977 -0.173482 - 4 8 0 0.743302 -0.635648 -0.811090 - 5 8 0 0.559095 0.771501 0.874872 - 6 1 0 -1.772663 -0.702798 -0.849193 - 7 1 0 -1.706020 -0.596792 0.897645 - 8 1 0 -1.875117 1.758194 -1.105757 - 9 1 0 -3.226026 1.139002 -0.175652 - 10 1 0 -1.893284 1.941123 0.640835 - 11 1 0 1.508487 0.730727 0.812095 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507611 0.000000 - 3 C 2.544979 1.531027 0.000000 - 4 O 1.187984 2.399627 3.526315 0.000000 - 5 O 1.333147 2.363912 2.948797 2.203739 0.000000 - 6 H 2.097158 1.081454 2.124827 2.517149 3.253160 - 7 H 2.098984 1.086893 2.202756 2.986714 2.646410 - 8 H 2.799465 2.173279 1.085128 3.559975 3.289657 - 9 H 3.469314 2.155445 1.084222 4.394169 3.945351 - 10 H 2.840980 2.172222 1.082445 3.962250 2.727078 - 11 H 1.862220 3.183729 3.828419 2.255486 0.952339 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.751320 0.000000 - 8 H 2.476450 3.096478 0.000000 - 9 H 2.440932 2.544674 1.753126 0.000000 - 10 H 3.037277 2.557740 1.756239 1.756772 0.000000 - 11 H 3.947254 3.478891 4.022763 4.853653 3.614753 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.620627 -0.123352 -0.020710 - 2 6 0 0.762618 -0.511283 -0.477913 - 3 6 0 1.885897 0.157502 0.318965 - 4 8 0 -1.483441 -0.882216 0.280923 - 5 8 0 -0.841964 1.187484 -0.120717 - 6 1 0 0.854378 -1.579813 -0.338753 - 7 1 0 0.809958 -0.311056 -1.545154 - 8 1 0 1.804153 -0.067872 1.377279 - 9 1 0 2.847690 -0.206436 -0.024606 - 10 1 0 1.865907 1.233109 0.199139 - 11 1 0 -1.746174 1.352716 0.128385 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.2684667 3.8972465 3.0738014 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7413525223 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.79D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999591 -0.024698 -0.003103 -0.014047 Ang= -3.28 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522970. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843431081 A.U. after 12 cycles - NFock= 12 Conv=0.71D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.001477314 -0.012947219 0.010936047 - 2 6 -0.000952326 0.001848214 -0.013916712 - 3 6 -0.000088744 0.001021002 0.008255356 - 4 8 -0.000295429 0.004626397 -0.004593775 - 5 8 -0.001157119 0.004261113 -0.002829099 - 6 1 0.002947521 -0.004468888 0.001253013 - 7 1 -0.001957124 0.005141538 0.000660154 - 8 1 0.000593177 -0.001228180 -0.000013070 - 9 1 0.000035294 0.000318426 0.000162499 - 10 1 -0.000539756 0.001331389 0.000146424 - 11 1 -0.000062809 0.000096207 -0.000060835 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013916712 RMS 0.004578357 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007078980 RMS 0.002329435 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 7 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00293 0.01778 0.02183 0.04320 0.05803 - Eigenvalues --- 0.06571 0.06765 0.10431 0.13584 0.16466 - Eigenvalues --- 0.16896 0.17754 0.19040 0.21695 0.27016 - Eigenvalues --- 0.29469 0.39276 0.40848 0.45048 0.46263 - Eigenvalues --- 0.47114 0.47993 0.51490 0.53873 0.56236 - Eigenvalues --- 1.118791000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.64800371D-03 EMin= 2.93302567D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.04155766 RMS(Int)= 0.00186531 - Iteration 2 RMS(Cart)= 0.00200261 RMS(Int)= 0.00056202 - Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00056202 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056202 - Iteration 1 RMS(Cart)= 0.00002676 RMS(Int)= 0.00002006 - Iteration 2 RMS(Cart)= 0.00001520 RMS(Int)= 0.00002239 - Iteration 3 RMS(Cart)= 0.00000863 RMS(Int)= 0.00002540 - Iteration 4 RMS(Cart)= 0.00000490 RMS(Int)= 0.00002749 - Iteration 5 RMS(Cart)= 0.00000279 RMS(Int)= 0.00002876 - Iteration 6 RMS(Cart)= 0.00000158 RMS(Int)= 0.00002951 - Iteration 7 RMS(Cart)= 0.00000090 RMS(Int)= 0.00002995 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84897 -0.00039 0.00000 -0.00151 -0.00151 2.84746 - R2 2.24497 0.00016 0.00000 -0.00018 -0.00018 2.24479 - R3 2.51928 -0.00003 0.00000 -0.00085 -0.00085 2.51843 - R4 2.89322 0.00045 0.00000 0.00425 0.00425 2.89748 - R5 2.04365 0.00075 0.00000 0.00074 0.00074 2.04439 - R6 2.05393 -0.00143 0.00000 -0.00207 -0.00207 2.05186 - R7 2.05059 -0.00038 0.00000 -0.00010 -0.00010 2.05050 - R8 2.04888 -0.00008 0.00000 -0.00012 -0.00012 2.04876 - R9 2.04552 0.00080 0.00000 0.00011 0.00011 2.04563 - R10 1.79966 -0.00006 0.00000 0.00051 0.00051 1.80017 - A1 2.18830 0.00086 0.00000 0.00870 0.00701 2.19532 - A2 1.96339 -0.00139 0.00000 -0.00293 -0.00461 1.95878 - A3 2.12534 0.00117 0.00000 0.00538 0.00369 2.12903 - A4 1.98549 -0.00011 0.00000 -0.01509 -0.01572 1.96977 - A5 1.86823 -0.00273 0.00000 -0.00278 -0.00294 1.86529 - A6 1.86538 0.00261 0.00000 0.01640 0.01506 1.88043 - A7 1.87798 0.00628 0.00000 0.05605 0.05644 1.93442 - A8 1.98084 -0.00602 0.00000 -0.05891 -0.05880 1.92204 - A9 1.88039 0.00002 0.00000 0.00770 0.00850 1.88889 - A10 1.94081 -0.00232 0.00000 -0.00278 -0.00278 1.93803 - A11 1.91694 0.00044 0.00000 0.00110 0.00110 1.91804 - A12 1.94217 0.00206 0.00000 -0.00086 -0.00086 1.94131 - A13 1.88195 0.00058 0.00000 -0.00044 -0.00044 1.88151 - A14 1.88910 0.00011 0.00000 0.00258 0.00258 1.89168 - A15 1.89110 -0.00088 0.00000 0.00049 0.00049 1.89159 - A16 1.88453 0.00001 0.00000 0.00160 0.00160 1.88613 - D1 -2.21216 -0.00090 0.00000 0.10651 0.10648 -2.10568 - D2 -0.14015 0.00501 0.00000 0.16535 0.16529 0.02514 - D3 1.87073 0.00498 0.00000 0.18078 0.18102 2.05174 - D4 1.04720 -0.00708 0.00000 0.00000 -0.00000 1.04719 - D5 3.11920 -0.00117 0.00000 0.05884 0.05881 -3.10517 - D6 -1.15310 -0.00120 0.00000 0.07427 0.07454 -1.07857 - D7 3.07786 0.00305 0.00000 0.05887 0.05872 3.13659 - D8 0.04919 -0.00286 0.00000 -0.04355 -0.04341 0.00578 - D9 1.00541 0.00090 0.00000 0.02536 0.02497 1.03038 - D10 3.08713 0.00044 0.00000 0.02377 0.02338 3.11051 - D11 -1.10207 0.00094 0.00000 0.02456 0.02417 -1.07790 - D12 -1.06101 0.00014 0.00000 0.00020 -0.00007 -1.06108 - D13 1.02071 -0.00031 0.00000 -0.00139 -0.00166 1.01905 - D14 3.11470 0.00019 0.00000 -0.00060 -0.00087 3.11383 - D15 -3.13980 -0.00047 0.00000 -0.01155 -0.01089 3.13250 - D16 -1.05807 -0.00093 0.00000 -0.01314 -0.01248 -1.07055 - D17 1.03591 -0.00042 0.00000 -0.01235 -0.01169 1.02422 - Item Value Threshold Converged? - Maximum Force 0.004527 0.000450 NO - RMS Force 0.001670 0.000300 NO - Maximum Displacement 0.135152 0.001800 NO - RMS Displacement 0.041973 0.001200 NO - Predicted change in Energy=-1.451323D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.043007 -0.018210 -0.078168 - 2 6 0 -1.461002 -0.097948 -0.032544 - 3 6 0 -2.134696 1.272009 -0.175001 - 4 8 0 0.743892 -0.564128 -0.866720 - 5 8 0 0.537359 0.743275 0.897456 - 6 1 0 -1.764683 -0.761019 -0.831608 - 7 1 0 -1.739593 -0.554831 0.912231 - 8 1 0 -1.858851 1.746344 -1.111115 - 9 1 0 -3.212568 1.155680 -0.167344 - 10 1 0 -1.856814 1.931792 0.636958 - 11 1 0 1.486450 0.748737 0.815854 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506812 0.000000 - 3 C 2.533068 1.533278 0.000000 - 4 O 1.187890 2.403067 3.483698 0.000000 - 5 O 1.332698 2.359238 2.927388 2.205511 0.000000 - 6 H 2.094560 1.081844 2.168236 2.516535 3.248378 - 7 H 2.108676 1.085797 2.162297 3.054907 2.621032 - 8 H 2.792435 2.173249 1.085077 3.488880 3.283645 - 9 H 3.461898 2.158179 1.084158 4.370405 3.919927 - 10 H 2.814824 2.173648 1.082501 3.905680 2.685609 - 11 H 1.863064 3.181843 3.790555 2.259660 0.952608 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756165 0.000000 - 8 H 2.524651 3.066522 0.000000 - 9 H 2.492258 2.502196 1.752751 0.000000 - 10 H 3.068616 2.504558 1.757884 1.757078 0.000000 - 11 H 3.945042 3.480795 3.987413 4.817992 3.550920 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.623688 -0.129193 -0.058405 - 2 6 0 0.766353 -0.502314 -0.504556 - 3 6 0 1.860899 0.151800 0.346939 - 4 8 0 -1.464018 -0.887018 0.303020 - 5 8 0 -0.837849 1.184665 -0.121620 - 6 1 0 0.833201 -1.580941 -0.454741 - 7 1 0 0.872028 -0.203116 -1.542954 - 8 1 0 1.763629 -0.130281 1.390185 - 9 1 0 2.837347 -0.172763 0.005461 - 10 1 0 1.817204 1.231323 0.279637 - 11 1 0 -1.729859 1.352844 0.167340 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.1317555 3.9415133 3.1219736 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.9949764168 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.77D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999955 -0.009121 0.002244 -0.001540 Ang= -1.09 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15523027. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844872661 A.U. after 12 cycles - NFock= 12 Conv=0.34D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000495369 -0.000647441 0.001321828 - 2 6 -0.000142568 -0.000181376 -0.002307410 - 3 6 0.000167526 -0.000500946 0.000401374 - 4 8 -0.000614994 0.000280139 -0.000461300 - 5 8 0.000549171 0.000499160 0.000220973 - 6 1 -0.000132439 -0.000157368 0.000497122 - 7 1 -0.000050724 0.000547466 0.000041399 - 8 1 0.000096584 -0.000055403 0.000085117 - 9 1 0.000052267 0.000003534 0.000152149 - 10 1 -0.000046255 0.000165635 0.000073932 - 11 1 -0.000373936 0.000046601 -0.000025183 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002307410 RMS 0.000559085 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000889906 RMS 0.000288258 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 7 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.44D-03 DEPred=-1.45D-03 R= 9.93D-01 - TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 2.7941D+00 9.2598D-01 - Trust test= 9.93D-01 RLast= 3.09D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00293 0.01777 0.02170 0.04347 0.05842 - Eigenvalues --- 0.06574 0.06769 0.10351 0.13577 0.16464 - Eigenvalues --- 0.16890 0.17729 0.18904 0.21792 0.27196 - Eigenvalues --- 0.29532 0.39285 0.40872 0.45073 0.46255 - Eigenvalues --- 0.47115 0.47992 0.51524 0.53888 0.56243 - Eigenvalues --- 1.118901000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.49833791D-05 EMin= 2.93370291D-03 - Quartic linear search produced a step of 0.09359. - Iteration 1 RMS(Cart)= 0.00482901 RMS(Int)= 0.00006278 - Iteration 2 RMS(Cart)= 0.00002666 RMS(Int)= 0.00005897 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005897 - Iteration 1 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000177 - Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000197 - Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000224 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84746 0.00003 -0.00014 -0.00012 -0.00026 2.84720 - R2 2.24479 -0.00019 -0.00002 -0.00005 -0.00007 2.24472 - R3 2.51843 0.00052 -0.00008 0.00062 0.00054 2.51897 - R4 2.89748 -0.00053 0.00040 -0.00118 -0.00078 2.89670 - R5 2.04439 -0.00023 0.00007 -0.00108 -0.00101 2.04338 - R6 2.05186 -0.00018 -0.00019 0.00003 -0.00016 2.05170 - R7 2.05050 -0.00007 -0.00001 -0.00005 -0.00006 2.05044 - R8 2.04876 -0.00005 -0.00001 -0.00005 -0.00006 2.04870 - R9 2.04563 0.00014 0.00001 0.00002 0.00003 2.04566 - R10 1.80017 -0.00037 0.00005 -0.00061 -0.00056 1.79961 - A1 2.19532 -0.00089 0.00066 -0.00333 -0.00284 2.19248 - A2 1.95878 0.00046 -0.00043 0.00213 0.00153 1.96031 - A3 2.12903 0.00043 0.00035 0.00119 0.00136 2.13040 - A4 1.96977 -0.00019 -0.00147 -0.00046 -0.00201 1.96776 - A5 1.86529 0.00023 -0.00027 0.00502 0.00472 1.87001 - A6 1.88043 0.00009 0.00141 -0.00239 -0.00113 1.87930 - A7 1.93442 0.00032 0.00528 0.00004 0.00536 1.93978 - A8 1.92204 -0.00043 -0.00550 -0.00195 -0.00745 1.91459 - A9 1.88889 -0.00002 0.00080 -0.00015 0.00073 1.88963 - A10 1.93803 -0.00012 -0.00026 0.00064 0.00038 1.93841 - A11 1.91804 -0.00003 0.00010 -0.00017 -0.00007 1.91797 - A12 1.94131 0.00017 -0.00008 -0.00009 -0.00017 1.94114 - A13 1.88151 0.00012 -0.00004 0.00081 0.00077 1.88228 - A14 1.89168 -0.00004 0.00024 -0.00038 -0.00014 1.89154 - A15 1.89159 -0.00010 0.00005 -0.00080 -0.00076 1.89083 - A16 1.88613 -0.00003 0.00015 -0.00028 -0.00013 1.88600 - D1 -2.10568 -0.00007 0.00996 -0.00075 0.00921 -2.09647 - D2 0.02514 0.00038 0.01547 0.00247 0.01793 0.04308 - D3 2.05174 0.00052 0.01694 0.00365 0.02061 2.07236 - D4 1.04719 -0.00053 -0.00000 0.00000 0.00000 1.04719 - D5 -3.10517 -0.00008 0.00550 0.00322 0.00872 -3.09645 - D6 -1.07857 0.00006 0.00698 0.00440 0.01140 -1.06716 - D7 3.13659 0.00028 0.00550 0.00203 0.00752 -3.13908 - D8 0.00578 -0.00015 -0.00406 0.00278 -0.00128 0.00450 - D9 1.03038 0.00022 0.00234 0.00372 0.00602 1.03640 - D10 3.11051 0.00027 0.00219 0.00502 0.00716 3.11768 - D11 -1.07790 0.00024 0.00226 0.00383 0.00606 -1.07184 - D12 -1.06108 -0.00018 -0.00001 -0.00243 -0.00247 -1.06355 - D13 1.01905 -0.00012 -0.00016 -0.00113 -0.00132 1.01773 - D14 3.11383 -0.00016 -0.00008 -0.00231 -0.00243 3.11140 - D15 3.13250 -0.00009 -0.00102 -0.00101 -0.00196 3.13054 - D16 -1.07055 -0.00003 -0.00117 0.00029 -0.00081 -1.07136 - D17 1.02422 -0.00007 -0.00109 -0.00089 -0.00192 1.02230 - Item Value Threshold Converged? - Maximum Force 0.000890 0.000450 NO - RMS Force 0.000263 0.000300 YES - Maximum Displacement 0.014617 0.001800 NO - RMS Displacement 0.004840 0.001200 NO - Predicted change in Energy=-1.844142D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.042580 -0.019007 -0.076838 - 2 6 0 -1.461348 -0.099959 -0.035454 - 3 6 0 -2.132718 1.270875 -0.176010 - 4 8 0 0.742701 -0.556393 -0.871850 - 5 8 0 0.535771 0.739881 0.901781 - 6 1 0 -1.766625 -0.767008 -0.829859 - 7 1 0 -1.741347 -0.549100 0.912515 - 8 1 0 -1.858578 1.745154 -1.112616 - 9 1 0 -3.210737 1.156553 -0.164521 - 10 1 0 -1.851476 1.929922 0.635413 - 11 1 0 1.484277 0.750784 0.817439 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506674 0.000000 - 3 C 2.530919 1.532867 0.000000 - 4 O 1.187854 2.401191 3.477231 0.000000 - 5 O 1.332983 2.360556 2.926504 2.206562 0.000000 - 6 H 2.097563 1.081308 2.171292 2.518499 3.251202 - 7 H 2.107657 1.085713 2.156471 3.058513 2.616649 - 8 H 2.792759 2.173134 1.085045 3.481629 3.286530 - 9 H 3.460304 2.157740 1.084125 4.366253 3.917517 - 10 H 2.809461 2.173173 1.082519 3.896583 2.680689 - 11 H 1.863008 3.182435 3.786831 2.261050 0.952311 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756129 0.000000 - 8 H 2.529697 3.062433 0.000000 - 9 H 2.495640 2.495669 1.753188 0.000000 - 10 H 3.070448 2.496891 1.757781 1.756584 0.000000 - 11 H 3.947866 3.478992 3.986046 4.813736 3.542703 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.623694 -0.129360 -0.061680 - 2 6 0 0.766895 -0.501344 -0.506601 - 3 6 0 1.857697 0.152168 0.349409 - 4 8 0 -1.459445 -0.889804 0.304709 - 5 8 0 -0.839822 1.184618 -0.121615 - 6 1 0 0.835693 -1.579816 -0.469279 - 7 1 0 0.876840 -0.188894 -1.540555 - 8 1 0 1.761611 -0.136880 1.390822 - 9 1 0 2.835776 -0.164735 0.005520 - 10 1 0 1.808812 1.231894 0.288995 - 11 1 0 -1.729983 1.351133 0.172974 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.1092858 3.9491002 3.1272285 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0280641771 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.76D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999999 -0.001229 0.000120 -0.000756 Ang= -0.17 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523027. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844890793 A.U. after 11 cycles - NFock= 11 Conv=0.67D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000042910 0.000016359 -0.000158984 - 2 6 -0.000037410 0.000205334 0.000209599 - 3 6 -0.000025468 -0.000246459 -0.000292102 - 4 8 -0.000017104 0.000050521 0.000021686 - 5 8 0.000078909 -0.000072427 0.000077491 - 6 1 0.000013558 -0.000001735 0.000023460 - 7 1 -0.000056275 -0.000050493 -0.000012822 - 8 1 -0.000000236 0.000029247 0.000037849 - 9 1 0.000016215 0.000012765 0.000036308 - 10 1 0.000024061 0.000063174 0.000071948 - 11 1 -0.000039161 -0.000006285 -0.000014432 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000292102 RMS 0.000096069 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000123222 RMS 0.000047224 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 7 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.81D-05 DEPred=-1.84D-05 R= 9.83D-01 - TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 2.7941D+00 1.1105D-01 - Trust test= 9.83D-01 RLast= 3.70D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00293 0.01773 0.02209 0.04391 0.05855 - Eigenvalues --- 0.06567 0.06771 0.10348 0.13572 0.16462 - Eigenvalues --- 0.16856 0.17790 0.18972 0.21776 0.27061 - Eigenvalues --- 0.29490 0.39270 0.40934 0.45061 0.46207 - Eigenvalues --- 0.47079 0.47955 0.51299 0.53864 0.56242 - Eigenvalues --- 1.118451000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-3.36785582D-07. - DidBck=F Rises=F RFO-DIIS coefs: 0.99795 0.00205 - Iteration 1 RMS(Cart)= 0.00033947 RMS(Int)= 0.00000013 - Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 - Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000031 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84720 0.00007 0.00000 0.00017 0.00017 2.84737 - R2 2.24472 -0.00005 0.00000 -0.00003 -0.00003 2.24469 - R3 2.51897 0.00002 -0.00000 0.00004 0.00004 2.51901 - R4 2.89670 -0.00012 0.00000 -0.00032 -0.00032 2.89638 - R5 2.04338 -0.00002 0.00000 -0.00002 -0.00001 2.04336 - R6 2.05170 0.00002 0.00000 0.00001 0.00001 2.05171 - R7 2.05044 -0.00002 0.00000 -0.00004 -0.00004 2.05040 - R8 2.04870 -0.00002 0.00000 -0.00005 -0.00005 2.04865 - R9 2.04566 0.00010 -0.00000 0.00021 0.00021 2.04587 - R10 1.79961 -0.00004 0.00000 -0.00010 -0.00010 1.79951 - A1 2.19248 -0.00001 0.00001 -0.00007 -0.00006 2.19241 - A2 1.96031 0.00006 -0.00000 0.00012 0.00012 1.96043 - A3 2.13040 -0.00005 -0.00000 -0.00005 -0.00006 2.13034 - A4 1.96776 0.00007 0.00000 0.00030 0.00031 1.96806 - A5 1.87001 -0.00004 -0.00001 -0.00040 -0.00041 1.86961 - A6 1.87930 0.00001 0.00000 0.00048 0.00048 1.87978 - A7 1.93978 -0.00006 -0.00001 -0.00013 -0.00014 1.93963 - A8 1.91459 0.00003 0.00002 0.00011 0.00013 1.91472 - A9 1.88963 -0.00002 -0.00000 -0.00038 -0.00038 1.88925 - A10 1.93841 0.00005 -0.00000 0.00032 0.00032 1.93873 - A11 1.91797 0.00001 0.00000 0.00001 0.00001 1.91798 - A12 1.94114 -0.00001 0.00000 -0.00009 -0.00008 1.94105 - A13 1.88228 -0.00000 -0.00000 0.00019 0.00018 1.88246 - A14 1.89154 -0.00003 0.00000 -0.00022 -0.00022 1.89132 - A15 1.89083 -0.00001 0.00000 -0.00022 -0.00022 1.89061 - A16 1.88600 -0.00003 0.00000 -0.00022 -0.00022 1.88578 - D1 -2.09647 0.00008 -0.00002 0.00065 0.00063 -2.09584 - D2 0.04308 0.00002 -0.00004 0.00039 0.00036 0.04343 - D3 2.07236 -0.00002 -0.00004 -0.00001 -0.00005 2.07231 - D4 1.04719 0.00012 -0.00000 0.00000 0.00000 1.04720 - D5 -3.09645 0.00006 -0.00002 -0.00025 -0.00027 -3.09671 - D6 -1.06716 0.00003 -0.00002 -0.00066 -0.00068 -1.06784 - D7 -3.13908 -0.00002 -0.00002 0.00064 0.00063 -3.13845 - D8 0.00450 0.00003 0.00000 0.00002 0.00003 0.00453 - D9 1.03640 -0.00006 -0.00001 -0.00001 -0.00002 1.03638 - D10 3.11768 -0.00002 -0.00001 0.00044 0.00042 3.11810 - D11 -1.07184 -0.00005 -0.00001 0.00011 0.00010 -1.07174 - D12 -1.06355 -0.00001 0.00001 0.00039 0.00040 -1.06315 - D13 1.01773 0.00002 0.00000 0.00083 0.00084 1.01857 - D14 3.11140 0.00000 0.00000 0.00051 0.00051 3.11191 - D15 3.13054 0.00003 0.00000 0.00088 0.00088 3.13142 - D16 -1.07136 0.00006 0.00000 0.00132 0.00132 -1.07004 - D17 1.02230 0.00004 0.00000 0.00099 0.00100 1.02330 - Item Value Threshold Converged? - Maximum Force 0.000119 0.000450 YES - RMS Force 0.000038 0.000300 YES - Maximum Displacement 0.001251 0.001800 YES - RMS Displacement 0.000339 0.001200 YES - Predicted change in Energy=-1.687301D-07 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5067 -DE/DX = 0.0001 ! - ! R2 R(1,4) 1.1879 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.333 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5329 -DE/DX = -0.0001 ! - ! R5 R(2,6) 1.0813 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0857 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.085 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0841 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0825 -DE/DX = 0.0001 ! - ! R10 R(5,11) 0.9523 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 125.6196 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 112.3176 -DE/DX = 0.0001 ! - ! A3 A(4,1,5) 122.0627 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 112.7442 -DE/DX = 0.0001 ! - ! A5 A(1,2,6) 107.144 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 107.676 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 111.141 -DE/DX = -0.0001 ! - ! A8 A(3,2,7) 109.698 -DE/DX = 0.0 ! - ! A9 A(6,2,7) 108.2676 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.0629 -DE/DX = 0.0001 ! - ! A11 A(2,3,9) 109.8915 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.2189 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 107.8467 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.3772 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.3365 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.0598 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) -120.1189 -DE/DX = 0.0001 ! - ! D2 D(4,1,2,6) 2.4681 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) 118.7374 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) 59.9998 -DE/DX = 0.0001 ! - ! D5 D(5,1,2,6) -177.4132 -DE/DX = 0.0001 ! - ! D6 D(5,1,2,7) -61.1439 -DE/DX = 0.0 ! - ! D7 D(2,1,5,11) -179.8559 -DE/DX = 0.0 ! - ! D8 D(4,1,5,11) 0.258 -DE/DX = 0.0 ! - ! D9 D(1,2,3,8) 59.3812 -DE/DX = -0.0001 ! - ! D10 D(1,2,3,9) 178.6298 -DE/DX = 0.0 ! - ! D11 D(1,2,3,10) -61.4119 -DE/DX = 0.0 ! - ! D12 D(6,2,3,8) -60.9368 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 58.3118 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 178.27 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) 179.3669 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -61.3846 -DE/DX = 0.0001 ! - ! D17 D(7,2,3,10) 58.5737 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02673382 RMS(Int)= 0.02006528 - Iteration 2 RMS(Cart)= 0.00058582 RMS(Int)= 0.02006040 - Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.02006040 - Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.02006040 - Iteration 1 RMS(Cart)= 0.01519181 RMS(Int)= 0.01139600 - Iteration 2 RMS(Cart)= 0.00863357 RMS(Int)= 0.01271738 - Iteration 3 RMS(Cart)= 0.00490522 RMS(Int)= 0.01442980 - Iteration 4 RMS(Cart)= 0.00278695 RMS(Int)= 0.01561390 - Iteration 5 RMS(Cart)= 0.00158352 RMS(Int)= 0.01633908 - Iteration 6 RMS(Cart)= 0.00089978 RMS(Int)= 0.01676565 - Iteration 7 RMS(Cart)= 0.00051128 RMS(Int)= 0.01701234 - Iteration 8 RMS(Cart)= 0.00029053 RMS(Int)= 0.01715384 - Iteration 9 RMS(Cart)= 0.00016510 RMS(Int)= 0.01723466 - Iteration 10 RMS(Cart)= 0.00009382 RMS(Int)= 0.01728072 - Iteration 11 RMS(Cart)= 0.00005331 RMS(Int)= 0.01730694 - Iteration 12 RMS(Cart)= 0.00003029 RMS(Int)= 0.01732185 - Iteration 13 RMS(Cart)= 0.00001722 RMS(Int)= 0.01733033 - Iteration 14 RMS(Cart)= 0.00000978 RMS(Int)= 0.01733515 - Iteration 15 RMS(Cart)= 0.00000556 RMS(Int)= 0.01733789 - Iteration 16 RMS(Cart)= 0.00000316 RMS(Int)= 0.01733944 - Iteration 17 RMS(Cart)= 0.00000180 RMS(Int)= 0.01734033 - Iteration 18 RMS(Cart)= 0.00000102 RMS(Int)= 0.01734083 - Iteration 19 RMS(Cart)= 0.00000058 RMS(Int)= 0.01734112 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.047162 0.026535 -0.090443 - 2 6 0 -1.453318 -0.078258 -0.000043 - 3 6 0 -2.153835 1.270790 -0.197301 - 4 8 0 0.728451 -0.487596 -0.916662 - 5 8 0 0.571036 0.672452 0.952069 - 6 1 0 -1.777927 -0.727876 -0.801231 - 7 1 0 -1.691616 -0.557337 0.944792 - 8 1 0 -1.892181 1.710279 -1.154289 - 9 1 0 -3.229156 1.134449 -0.177065 - 10 1 0 -1.884553 1.970060 0.584255 - 11 1 0 1.518436 0.668203 0.855918 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506849 0.000000 - 3 C 2.530608 1.532829 0.000000 - 4 O 1.187908 2.401638 3.452097 0.000000 - 5 O 1.333598 2.359681 3.017281 2.205141 0.000000 - 6 H 2.098882 1.081331 2.121486 2.520514 3.248478 - 7 H 2.106174 1.085826 2.204557 3.053949 2.575273 - 8 H 2.779895 2.173419 1.085098 3.428532 3.403126 - 9 H 3.459659 2.157683 1.084120 4.340586 3.991222 - 10 H 2.822061 2.173240 1.082738 3.888523 2.801605 - 11 H 1.863326 3.181383 3.867552 2.258759 0.952276 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756454 0.000000 - 8 H 2.466232 3.096522 0.000000 - 9 H 2.442110 2.546514 1.753296 0.000000 - 10 H 3.034764 2.560263 1.757862 1.756648 0.000000 - 11 H 3.944768 3.437192 4.093796 4.880991 3.653624 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.609912 -0.128296 -0.037494 - 2 6 0 0.777365 -0.394676 -0.561995 - 3 6 0 1.873829 0.141354 0.365369 - 4 8 0 -1.398317 -0.955807 0.286182 - 5 8 0 -0.927810 1.165890 -0.087541 - 6 1 0 0.899181 -1.467808 -0.615121 - 7 1 0 0.828159 0.004332 -1.570574 - 8 1 0 1.788649 -0.286780 1.358789 - 9 1 0 2.849724 -0.121134 -0.027114 - 10 1 0 1.820687 1.219251 0.452742 - 11 1 0 -1.825074 1.261187 0.216872 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.0607010 3.8933151 3.1185257 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7234207835 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.86D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999309 -0.033246 -0.003653 -0.016198 Ang= -4.26 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523010. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843404011 A.U. after 12 cycles - NFock= 12 Conv=0.77D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.002000076 -0.014672783 0.009531210 - 2 6 -0.001305144 0.002204315 -0.013633434 - 3 6 -0.000207827 0.001158837 0.008311606 - 4 8 -0.000467186 0.005372332 -0.003841834 - 5 8 -0.001082087 0.004713586 -0.002611923 - 6 1 0.003152336 -0.004558013 0.001393869 - 7 1 -0.002171851 0.005125291 0.000431280 - 8 1 0.000638415 -0.001228330 0.000137320 - 9 1 0.000013924 0.000346483 0.000203149 - 10 1 -0.000567710 0.001438161 0.000135290 - 11 1 -0.000002947 0.000100121 -0.000056534 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.014672783 RMS 0.004656157 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007454434 RMS 0.002406603 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 8 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00293 0.01773 0.02219 0.04418 0.05836 - Eigenvalues --- 0.06581 0.06770 0.10358 0.13592 0.16466 - Eigenvalues --- 0.16857 0.17775 0.18980 0.21666 0.27058 - Eigenvalues --- 0.29468 0.39285 0.40912 0.45037 0.46208 - Eigenvalues --- 0.47067 0.47951 0.51296 0.53871 0.56237 - Eigenvalues --- 1.118431000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.66921702D-03 EMin= 2.93198308D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.04045939 RMS(Int)= 0.00184184 - Iteration 2 RMS(Cart)= 0.00191140 RMS(Int)= 0.00055029 - Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00055028 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055028 - Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00001463 - Iteration 2 RMS(Cart)= 0.00001137 RMS(Int)= 0.00001633 - Iteration 3 RMS(Cart)= 0.00000645 RMS(Int)= 0.00001852 - Iteration 4 RMS(Cart)= 0.00000366 RMS(Int)= 0.00002004 - Iteration 5 RMS(Cart)= 0.00000208 RMS(Int)= 0.00002097 - Iteration 6 RMS(Cart)= 0.00000118 RMS(Int)= 0.00002151 - Iteration 7 RMS(Cart)= 0.00000067 RMS(Int)= 0.00002183 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84753 -0.00005 0.00000 0.00022 0.00022 2.84775 - R2 2.24482 0.00008 0.00000 -0.00040 -0.00040 2.24442 - R3 2.52013 -0.00018 0.00000 -0.00030 -0.00030 2.51984 - R4 2.89663 0.00043 0.00000 0.00069 0.00069 2.89732 - R5 2.04342 0.00076 0.00000 0.00033 0.00033 2.04375 - R6 2.05191 -0.00141 0.00000 -0.00222 -0.00222 2.04969 - R7 2.05054 -0.00046 0.00000 -0.00065 -0.00065 2.04989 - R8 2.04869 -0.00005 0.00000 -0.00052 -0.00052 2.04817 - R9 2.04608 0.00089 0.00000 0.00190 0.00190 2.04797 - R10 1.79954 0.00000 0.00000 -0.00083 -0.00083 1.79871 - A1 2.19287 0.00063 0.00000 0.00387 0.00215 2.19502 - A2 1.95838 -0.00082 0.00000 0.00102 -0.00070 1.95768 - A3 2.12709 0.00078 0.00000 0.00511 0.00339 2.13048 - A4 1.96725 0.00043 0.00000 -0.01147 -0.01203 1.95522 - A5 1.87157 -0.00300 0.00000 -0.00505 -0.00528 1.86629 - A6 1.87698 0.00256 0.00000 0.01843 0.01730 1.89428 - A7 1.87150 0.00645 0.00000 0.05585 0.05621 1.92770 - A8 1.98231 -0.00640 0.00000 -0.05963 -0.05942 1.92289 - A9 1.88997 0.00002 0.00000 0.00482 0.00561 1.89557 - A10 1.93880 -0.00235 0.00000 -0.00122 -0.00122 1.93758 - A11 1.91794 0.00046 0.00000 0.00117 0.00117 1.91911 - A12 1.94105 0.00215 0.00000 -0.00020 -0.00020 1.94084 - A13 1.88239 0.00062 0.00000 0.00203 0.00203 1.88442 - A14 1.89132 0.00005 0.00000 0.00045 0.00045 1.89177 - A15 1.89066 -0.00095 0.00000 -0.00219 -0.00219 1.88847 - A16 1.88570 0.00000 0.00000 -0.00055 -0.00055 1.88515 - D1 -2.02439 -0.00103 0.00000 0.10793 0.10784 -1.91655 - D2 0.03121 0.00521 0.00000 0.16660 0.16650 0.19771 - D3 2.06051 0.00500 0.00000 0.17890 0.17909 2.23959 - D4 1.22173 -0.00745 0.00000 0.00000 -0.00000 1.22173 - D5 -3.00586 -0.00122 0.00000 0.05866 0.05867 -2.94719 - D6 -0.97656 -0.00143 0.00000 0.07096 0.07125 -0.90531 - D7 3.09542 0.00317 0.00000 0.06275 0.06274 -3.12503 - D8 0.05384 -0.00297 0.00000 -0.04045 -0.04045 0.01339 - D9 1.00677 0.00079 0.00000 0.02090 0.02060 1.02737 - D10 3.08841 0.00037 0.00000 0.02341 0.02310 3.11152 - D11 -1.10139 0.00086 0.00000 0.02130 0.02100 -1.08039 - D12 -1.04887 0.00011 0.00000 -0.00191 -0.00219 -1.05106 - D13 1.03278 -0.00031 0.00000 0.00060 0.00031 1.03309 - D14 3.12615 0.00018 0.00000 -0.00151 -0.00179 3.12436 - D15 -3.13610 -0.00041 0.00000 -0.00974 -0.00914 3.13794 - D16 -1.05445 -0.00083 0.00000 -0.00723 -0.00664 -1.06109 - D17 1.03892 -0.00034 0.00000 -0.00933 -0.00874 1.03018 - Item Value Threshold Converged? - Maximum Force 0.004672 0.000450 NO - RMS Force 0.001693 0.000300 NO - Maximum Displacement 0.143832 0.001800 NO - RMS Displacement 0.040742 0.001200 NO - Predicted change in Energy=-1.462113D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.041937 0.006938 -0.083348 - 2 6 0 -1.459636 -0.095402 -0.007570 - 3 6 0 -2.139136 1.265516 -0.199588 - 4 8 0 0.722778 -0.411483 -0.961982 - 5 8 0 0.556805 0.641236 0.970522 - 6 1 0 -1.767853 -0.784280 -0.782232 - 7 1 0 -1.728435 -0.515094 0.955794 - 8 1 0 -1.876407 1.699679 -1.158321 - 9 1 0 -3.216246 1.148749 -0.169309 - 10 1 0 -1.851924 1.960577 0.580728 - 11 1 0 1.500616 0.685265 0.855307 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506963 0.000000 - 3 C 2.520835 1.533195 0.000000 - 4 O 1.187695 2.402862 3.403545 0.000000 - 5 O 1.333441 2.359096 3.004493 2.206884 0.000000 - 6 H 2.095186 1.081504 2.163097 2.524783 3.241647 - 7 H 2.118147 1.084648 2.161979 3.114007 2.561179 - 8 H 2.775064 2.172612 1.084755 3.354298 3.401881 - 9 H 3.453531 2.158645 1.083843 4.310285 3.974002 - 10 H 2.800788 2.174174 1.083741 3.825665 2.773910 - 11 H 1.862510 3.180737 3.833704 2.260625 0.951836 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759189 0.000000 - 8 H 2.514613 3.065387 0.000000 - 9 H 2.492010 2.499562 1.754092 0.000000 - 10 H 3.065774 2.506965 1.758681 1.755846 0.000000 - 11 H 3.940048 3.446408 4.060544 4.849066 3.597407 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.613615 -0.132979 -0.075743 - 2 6 0 0.783226 -0.374108 -0.587241 - 3 6 0 1.849297 0.133982 0.390524 - 4 8 0 -1.369355 -0.968801 0.299595 - 5 8 0 -0.934608 1.161242 -0.080209 - 6 1 0 0.884453 -1.440547 -0.735940 - 7 1 0 0.889313 0.120725 -1.546589 - 8 1 0 1.753292 -0.349878 1.356628 - 9 1 0 2.838617 -0.083046 0.004700 - 10 1 0 1.769825 1.205082 0.535174 - 11 1 0 -1.817234 1.246754 0.265699 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.9244967 3.9362125 3.1654314 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.9536045374 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.85D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999916 -0.012329 0.002064 -0.003568 Ang= -1.49 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15523084. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844852693 A.U. after 12 cycles - NFock= 12 Conv=0.60D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000016668 -0.000681037 0.002180939 - 2 6 0.000202802 -0.000631570 -0.002493915 - 3 6 0.000322942 0.000759345 0.001230482 - 4 8 -0.000325680 0.000325576 -0.000483851 - 5 8 -0.000554596 0.000376669 -0.000573402 - 6 1 -0.000252021 -0.000376353 0.000283937 - 7 1 0.000219433 0.000458318 0.000087332 - 8 1 0.000006818 -0.000137265 -0.000065582 - 9 1 -0.000115292 -0.000045847 -0.000049670 - 10 1 -0.000047900 -0.000149412 -0.000207097 - 11 1 0.000560161 0.000101576 0.000090828 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002493915 RMS 0.000702638 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000842279 RMS 0.000312582 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 8 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.45D-03 DEPred=-1.46D-03 R= 9.91D-01 - TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 2.7941D+00 9.2153D-01 - Trust test= 9.91D-01 RLast= 3.07D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00293 0.01775 0.02184 0.04471 0.05873 - Eigenvalues --- 0.06580 0.06760 0.10282 0.13667 0.16460 - Eigenvalues --- 0.16879 0.17732 0.18881 0.21883 0.27195 - Eigenvalues --- 0.29496 0.39258 0.40925 0.45054 0.46223 - Eigenvalues --- 0.47075 0.47965 0.51298 0.53859 0.56244 - Eigenvalues --- 1.118471000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.05985264D-05 EMin= 2.93232931D-03 - Quartic linear search produced a step of 0.08842. - Iteration 1 RMS(Cart)= 0.00613389 RMS(Int)= 0.00006112 - Iteration 2 RMS(Cart)= 0.00002994 RMS(Int)= 0.00005564 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005564 - Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000065 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84775 -0.00039 0.00002 -0.00135 -0.00133 2.84642 - R2 2.24442 0.00006 -0.00004 0.00032 0.00028 2.24470 - R3 2.51984 -0.00015 -0.00003 -0.00075 -0.00078 2.51906 - R4 2.89732 0.00019 0.00006 0.00056 0.00062 2.89794 - R5 2.04375 0.00011 0.00003 -0.00013 -0.00010 2.04364 - R6 2.04969 -0.00015 -0.00020 0.00019 -0.00001 2.04968 - R7 2.04989 0.00000 -0.00006 0.00008 0.00003 2.04992 - R8 2.04817 0.00012 -0.00005 0.00038 0.00033 2.04850 - R9 2.04797 -0.00026 0.00017 -0.00086 -0.00069 2.04728 - R10 1.79871 0.00055 -0.00007 0.00130 0.00122 1.79993 - A1 2.19502 -0.00058 0.00019 -0.00204 -0.00202 2.19301 - A2 1.95768 0.00029 -0.00006 0.00160 0.00138 1.95905 - A3 2.13048 0.00028 0.00030 0.00044 0.00058 2.13106 - A4 1.95522 -0.00055 -0.00106 -0.00251 -0.00365 1.95157 - A5 1.86629 0.00042 -0.00047 0.00664 0.00615 1.87244 - A6 1.89428 -0.00004 0.00153 -0.00454 -0.00315 1.89113 - A7 1.92770 0.00053 0.00497 0.00128 0.00629 1.93399 - A8 1.92289 -0.00026 -0.00525 -0.00083 -0.00609 1.91680 - A9 1.89557 -0.00008 0.00050 0.00012 0.00070 1.89627 - A10 1.93758 -0.00020 -0.00011 -0.00029 -0.00040 1.93718 - A11 1.91911 -0.00002 0.00010 -0.00014 -0.00004 1.91907 - A12 1.94084 0.00007 -0.00002 -0.00050 -0.00052 1.94032 - A13 1.88442 0.00004 0.00018 -0.00053 -0.00035 1.88407 - A14 1.89177 0.00008 0.00004 0.00073 0.00077 1.89254 - A15 1.88847 0.00003 -0.00019 0.00077 0.00058 1.88904 - A16 1.88515 0.00032 -0.00005 0.00194 0.00189 1.88704 - D1 -1.91655 -0.00021 0.00954 -0.00086 0.00866 -1.90789 - D2 0.19771 0.00039 0.01472 0.00357 0.01829 0.21600 - D3 2.23959 0.00051 0.01584 0.00491 0.02075 2.26034 - D4 1.22173 -0.00084 -0.00000 0.00000 -0.00000 1.22173 - D5 -2.94719 -0.00024 0.00519 0.00444 0.00962 -2.93757 - D6 -0.90531 -0.00013 0.00630 0.00577 0.01209 -0.89322 - D7 -3.12503 0.00030 0.00555 -0.00198 0.00357 -3.12146 - D8 0.01339 -0.00031 -0.00358 -0.00116 -0.00474 0.00865 - D9 1.02737 0.00042 0.00182 0.00800 0.00979 1.03716 - D10 3.11152 0.00034 0.00204 0.00707 0.00908 3.12060 - D11 -1.08039 0.00041 0.00186 0.00762 0.00944 -1.07095 - D12 -1.05106 -0.00011 -0.00019 0.00041 0.00019 -1.05088 - D13 1.03309 -0.00019 0.00003 -0.00052 -0.00052 1.03256 - D14 3.12436 -0.00012 -0.00016 0.00002 -0.00017 3.12419 - D15 3.13794 -0.00018 -0.00081 -0.00002 -0.00077 3.13718 - D16 -1.06109 -0.00026 -0.00059 -0.00096 -0.00148 -1.06257 - D17 1.03018 -0.00019 -0.00077 -0.00041 -0.00112 1.02906 - Item Value Threshold Converged? - Maximum Force 0.000577 0.000450 NO - RMS Force 0.000247 0.000300 YES - Maximum Displacement 0.019939 0.001800 NO - RMS Displacement 0.006146 0.001200 NO - Predicted change in Energy=-2.021771D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.040599 0.006734 -0.082747 - 2 6 0 -1.460277 -0.098344 -0.011003 - 3 6 0 -2.136731 1.264825 -0.200409 - 4 8 0 0.721698 -0.400932 -0.966426 - 5 8 0 0.553383 0.637711 0.973609 - 6 1 0 -1.770964 -0.791669 -0.780618 - 7 1 0 -1.727956 -0.510654 0.955847 - 8 1 0 -1.877871 1.696972 -1.161120 - 9 1 0 -3.214193 1.151304 -0.164583 - 10 1 0 -1.842936 1.958928 0.577795 - 11 1 0 1.497748 0.686824 0.859655 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506259 0.000000 - 3 C 2.517420 1.533523 0.000000 - 4 O 1.187845 2.401126 3.395901 0.000000 - 5 O 1.333030 2.359251 3.001384 2.206999 0.000000 - 6 H 2.099103 1.081450 2.167855 2.529934 3.243922 - 7 H 2.115219 1.084643 2.157858 3.115763 2.554127 - 8 H 2.774945 2.172629 1.084769 3.346172 3.404424 - 9 H 3.451146 2.159034 1.084018 4.306231 3.969117 - 10 H 2.791968 2.173817 1.083373 3.811942 2.764892 - 11 H 1.863847 3.181893 3.829786 2.262750 0.952482 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759583 0.000000 - 8 H 2.519830 3.062293 0.000000 - 9 H 2.497508 2.495269 1.754023 0.000000 - 10 H 3.068591 2.500995 1.758883 1.756055 0.000000 - 11 H 3.944733 3.442146 4.061864 4.844295 3.585786 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.613027 -0.133195 -0.078954 - 2 6 0 0.783422 -0.373022 -0.590059 - 3 6 0 1.845190 0.134397 0.393237 - 4 8 0 -1.364489 -0.970883 0.301260 - 5 8 0 -0.935507 1.160240 -0.079709 - 6 1 0 0.887689 -1.437068 -0.752748 - 7 1 0 0.890725 0.135548 -1.542053 - 8 1 0 1.752152 -0.359415 1.354599 - 9 1 0 2.836523 -0.071951 0.006230 - 10 1 0 1.757051 1.203157 0.547126 - 11 1 0 -1.817687 1.245785 0.269094 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.9059587 3.9459486 3.1735986 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0133816687 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.84D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999999 -0.001395 0.000151 -0.000762 Ang= -0.18 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523084. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844872009 A.U. after 11 cycles - NFock= 11 Conv=0.34D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000225622 -0.000299850 0.000191560 - 2 6 0.000054016 -0.000100151 -0.000086260 - 3 6 -0.000076872 0.000250831 0.000188658 - 4 8 0.000003872 -0.000006692 -0.000083257 - 5 8 0.000034846 0.000234160 -0.000043835 - 6 1 0.000002128 0.000062195 0.000007142 - 7 1 -0.000009453 -0.000042326 -0.000029705 - 8 1 0.000005641 -0.000008082 -0.000025084 - 9 1 -0.000008363 0.000005810 -0.000019123 - 10 1 0.000004693 -0.000069150 -0.000049860 - 11 1 -0.000236129 -0.000026744 -0.000050236 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000299850 RMS 0.000115659 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000229485 RMS 0.000081661 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 8 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.93D-05 DEPred=-2.02D-05 R= 9.55D-01 - TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 2.7941D+00 1.1775D-01 - Trust test= 9.55D-01 RLast= 3.92D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00293 0.01770 0.02182 0.04594 0.05881 - Eigenvalues --- 0.06584 0.06748 0.10265 0.13627 0.16483 - Eigenvalues --- 0.16897 0.17644 0.19028 0.21839 0.27621 - Eigenvalues --- 0.29453 0.39261 0.40625 0.44997 0.46194 - Eigenvalues --- 0.47124 0.47933 0.51356 0.53840 0.56860 - Eigenvalues --- 1.118711000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-7.18411923D-07. - DidBck=F Rises=F RFO-DIIS coefs: 0.99268 0.00732 - Iteration 1 RMS(Cart)= 0.00066629 RMS(Int)= 0.00000043 - Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000008 - Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000039 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84642 0.00002 0.00001 0.00016 0.00017 2.84659 - R2 2.24470 0.00007 -0.00000 -0.00001 -0.00001 2.24469 - R3 2.51906 -0.00005 0.00001 -0.00005 -0.00004 2.51902 - R4 2.89794 0.00018 -0.00000 0.00046 0.00046 2.89840 - R5 2.04364 -0.00005 0.00000 -0.00010 -0.00010 2.04354 - R6 2.04968 -0.00001 0.00000 -0.00007 -0.00007 2.04961 - R7 2.04992 0.00002 -0.00000 0.00003 0.00003 2.04995 - R8 2.04850 0.00001 -0.00000 0.00002 0.00002 2.04852 - R9 2.04728 -0.00008 0.00001 -0.00014 -0.00013 2.04715 - R10 1.79993 -0.00023 -0.00001 -0.00035 -0.00036 1.79957 - A1 2.19301 0.00004 0.00001 0.00012 0.00013 2.19314 - A2 1.95905 -0.00017 -0.00001 -0.00043 -0.00044 1.95861 - A3 2.13106 0.00013 -0.00000 0.00031 0.00030 2.13136 - A4 1.95157 -0.00006 0.00003 -0.00032 -0.00030 1.95127 - A5 1.87244 0.00002 -0.00005 -0.00008 -0.00012 1.87231 - A6 1.89113 0.00003 0.00002 0.00052 0.00054 1.89167 - A7 1.93399 0.00005 -0.00005 -0.00043 -0.00048 1.93352 - A8 1.91680 -0.00003 0.00004 0.00038 0.00042 1.91722 - A9 1.89627 -0.00001 -0.00001 -0.00005 -0.00006 1.89622 - A10 1.93718 -0.00002 0.00000 -0.00026 -0.00026 1.93693 - A11 1.91907 0.00003 0.00000 0.00015 0.00015 1.91922 - A12 1.94032 -0.00004 0.00000 -0.00016 -0.00015 1.94017 - A13 1.88407 -0.00001 0.00000 -0.00000 0.00000 1.88407 - A14 1.89254 0.00002 -0.00001 0.00008 0.00008 1.89261 - A15 1.88904 0.00002 -0.00000 0.00020 0.00020 1.88924 - A16 1.88704 -0.00014 -0.00001 -0.00054 -0.00055 1.88649 - D1 -1.90789 -0.00003 -0.00006 0.00113 0.00106 -1.90683 - D2 0.21600 0.00001 -0.00013 0.00035 0.00021 0.21621 - D3 2.26034 0.00002 -0.00015 0.00051 0.00036 2.26071 - D4 1.22173 -0.00020 0.00000 0.00000 0.00000 1.22173 - D5 -2.93757 -0.00016 -0.00007 -0.00078 -0.00085 -2.93842 - D6 -0.89322 -0.00015 -0.00009 -0.00061 -0.00070 -0.89392 - D7 -3.12146 0.00010 -0.00003 0.00173 0.00171 -3.11975 - D8 0.00865 -0.00006 0.00003 0.00065 0.00069 0.00934 - D9 1.03716 0.00001 -0.00007 -0.00024 -0.00031 1.03685 - D10 3.12060 0.00001 -0.00007 -0.00030 -0.00037 3.12023 - D11 -1.07095 0.00002 -0.00007 -0.00006 -0.00012 -1.07108 - D12 -1.05088 -0.00001 -0.00000 0.00037 0.00037 -1.05051 - D13 1.03256 -0.00001 0.00000 0.00030 0.00030 1.03287 - D14 3.12419 0.00000 0.00000 0.00055 0.00055 3.12474 - D15 3.13718 -0.00001 0.00001 0.00046 0.00047 3.13764 - D16 -1.06257 -0.00001 0.00001 0.00039 0.00040 -1.06217 - D17 1.02906 0.00000 0.00001 0.00064 0.00065 1.02971 - Item Value Threshold Converged? - Maximum Force 0.000229 0.000450 YES - RMS Force 0.000068 0.000300 YES - Maximum Displacement 0.002057 0.001800 NO - RMS Displacement 0.000666 0.001200 YES - Predicted change in Energy=-3.584963D-07 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.040633 0.006320 -0.082565 - 2 6 0 -1.460328 -0.098704 -0.010602 - 3 6 0 -2.136465 1.264859 -0.200275 - 4 8 0 0.721641 -0.400589 -0.966653 - 5 8 0 0.553021 0.637555 0.973801 - 6 1 0 -1.771067 -0.791492 -0.780606 - 7 1 0 -1.728420 -0.511432 0.955913 - 8 1 0 -1.877137 1.696639 -1.161043 - 9 1 0 -3.213994 1.151797 -0.164732 - 10 1 0 -1.842400 1.958834 0.577846 - 11 1 0 1.497016 0.687912 0.858916 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506351 0.000000 - 3 C 2.517445 1.533766 0.000000 - 4 O 1.187838 2.401283 3.395559 0.000000 - 5 O 1.333007 2.358962 3.000883 2.207157 0.000000 - 6 H 2.099053 1.081397 2.167690 2.530023 3.243687 - 7 H 2.115669 1.084605 2.158351 3.116304 2.554499 - 8 H 2.774551 2.172671 1.084786 3.345116 3.403658 - 9 H 3.451300 2.159364 1.084028 4.306066 3.968767 - 10 H 2.791822 2.173870 1.083304 3.811386 2.764164 - 11 H 1.863331 3.181306 3.828437 2.262464 0.952292 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759474 0.000000 - 8 H 2.519282 3.062547 0.000000 - 9 H 2.497541 2.495818 1.754045 0.000000 - 10 H 3.068350 2.501627 1.758888 1.756132 0.000000 - 11 H 3.944241 3.442568 4.059885 4.843208 3.584124 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.613220 -0.133211 -0.079341 - 2 6 0 0.783339 -0.372934 -0.590470 - 3 6 0 1.844905 0.134239 0.393548 - 4 8 0 -1.364497 -0.970787 0.301458 - 5 8 0 -0.935078 1.160356 -0.079816 - 6 1 0 0.887705 -1.436987 -0.752706 - 7 1 0 0.891067 0.135210 -1.542600 - 8 1 0 1.751161 -0.359905 1.354691 - 9 1 0 2.836457 -0.072152 0.007098 - 10 1 0 1.756595 1.202885 0.547632 - 11 1 0 -1.816527 1.245842 0.270327 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.9037000 3.9465087 3.1742588 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0155624108 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.84D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 -0.000026 0.000031 0.000059 Ang= -0.01 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523084. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844872383 A.U. after 9 cycles - NFock= 9 Conv=0.81D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000020335 -0.000182646 0.000204310 - 2 6 0.000021834 -0.000056349 -0.000243040 - 3 6 0.000000523 0.000119560 0.000194173 - 4 8 0.000023425 -0.000017397 -0.000020457 - 5 8 -0.000028921 0.000178076 -0.000102305 - 6 1 -0.000014999 0.000006821 -0.000006937 - 7 1 0.000009165 -0.000008838 0.000003873 - 8 1 0.000000360 -0.000005007 -0.000009797 - 9 1 0.000006831 -0.000005618 -0.000006983 - 10 1 -0.000004633 -0.000026527 -0.000020465 - 11 1 0.000006751 -0.000002076 0.000007628 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000243040 RMS 0.000084659 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000196577 RMS 0.000048272 - Search for a local minimum. - Step number 4 out of a maximum of 53 on scan point 8 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - DE= -3.75D-07 DEPred=-3.58D-07 R= 1.05D+00 - Trust test= 1.05D+00 RLast= 3.08D-03 DXMaxT set to 1.66D+00 - ITU= 0 1 1 0 - Eigenvalues --- 0.00294 0.01843 0.02218 0.04612 0.05915 - Eigenvalues --- 0.06620 0.06721 0.10229 0.13279 0.16254 - Eigenvalues --- 0.17023 0.17339 0.18948 0.21673 0.27420 - Eigenvalues --- 0.30019 0.38427 0.39285 0.44834 0.46069 - Eigenvalues --- 0.46703 0.47860 0.51558 0.53899 0.57096 - Eigenvalues --- 1.111171000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 - RFO step: Lambda=-4.75128115D-08. - DidBck=F Rises=F RFO-DIIS coefs: 0.95361 0.03826 0.00814 - Iteration 1 RMS(Cart)= 0.00015645 RMS(Int)= 0.00000009 - Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 - Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000024 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84659 -0.00002 0.00000 -0.00005 -0.00005 2.84654 - R2 2.24469 0.00003 -0.00000 0.00003 0.00003 2.24472 - R3 2.51902 -0.00000 0.00001 -0.00001 0.00000 2.51902 - R4 2.89840 0.00005 -0.00003 0.00021 0.00018 2.89858 - R5 2.04354 0.00000 0.00001 0.00000 0.00001 2.04355 - R6 2.04961 0.00000 0.00000 0.00000 0.00001 2.04961 - R7 2.04995 0.00001 -0.00000 0.00002 0.00001 2.04996 - R8 2.04852 -0.00001 -0.00000 -0.00001 -0.00001 2.04851 - R9 2.04715 -0.00003 0.00001 -0.00009 -0.00008 2.04707 - R10 1.79957 0.00001 0.00001 -0.00001 -0.00001 1.79957 - A1 2.19314 0.00001 0.00001 0.00006 0.00007 2.19321 - A2 1.95861 -0.00002 0.00001 -0.00007 -0.00006 1.95855 - A3 2.13136 0.00000 -0.00002 0.00001 -0.00001 2.13135 - A4 1.95127 -0.00005 0.00004 -0.00028 -0.00023 1.95104 - A5 1.87231 0.00002 -0.00004 0.00019 0.00014 1.87246 - A6 1.89167 0.00001 0.00000 0.00001 0.00001 1.89169 - A7 1.93352 0.00008 -0.00003 -0.00007 -0.00010 1.93342 - A8 1.91722 -0.00006 0.00003 0.00013 0.00016 1.91738 - A9 1.89622 -0.00001 -0.00000 0.00003 0.00003 1.89624 - A10 1.93693 -0.00001 0.00002 -0.00012 -0.00010 1.93683 - A11 1.91922 -0.00001 -0.00001 -0.00000 -0.00001 1.91921 - A12 1.94017 -0.00001 0.00001 -0.00004 -0.00003 1.94014 - A13 1.88407 0.00000 0.00000 -0.00002 -0.00002 1.88406 - A14 1.89261 0.00001 -0.00001 0.00008 0.00007 1.89269 - A15 1.88924 0.00001 -0.00001 0.00010 0.00009 1.88932 - A16 1.88649 0.00001 0.00001 0.00003 0.00004 1.88653 - D1 -1.90683 -0.00008 -0.00012 0.00006 -0.00006 -1.90688 - D2 0.21621 0.00000 -0.00016 -0.00008 -0.00024 0.21597 - D3 2.26071 0.00001 -0.00019 0.00007 -0.00012 2.26059 - D4 1.22173 -0.00020 -0.00000 0.00000 0.00000 1.22173 - D5 -2.93842 -0.00011 -0.00004 -0.00014 -0.00018 -2.93860 - D6 -0.89392 -0.00010 -0.00007 0.00000 -0.00006 -0.89398 - D7 -3.11975 0.00005 -0.00011 -0.00014 -0.00025 -3.12000 - D8 0.00934 -0.00006 0.00001 -0.00020 -0.00019 0.00914 - D9 1.03685 0.00004 -0.00007 -0.00000 -0.00007 1.03679 - D10 3.12023 0.00003 -0.00006 -0.00010 -0.00015 3.12007 - D11 -1.07108 0.00004 -0.00007 0.00000 -0.00007 -1.07115 - D12 -1.05051 -0.00001 -0.00002 -0.00000 -0.00002 -1.05053 - D13 1.03287 -0.00002 -0.00001 -0.00010 -0.00011 1.03276 - D14 3.12474 -0.00001 -0.00002 -0.00000 -0.00002 3.12472 - D15 3.13764 -0.00002 -0.00002 -0.00008 -0.00009 3.13755 - D16 -1.06217 -0.00003 -0.00001 -0.00017 -0.00018 -1.06235 - D17 1.02971 -0.00002 -0.00002 -0.00008 -0.00010 1.02961 - Item Value Threshold Converged? - Maximum Force 0.000052 0.000450 YES - RMS Force 0.000016 0.000300 YES - Maximum Displacement 0.000382 0.001800 YES - RMS Displacement 0.000156 0.001200 YES - Predicted change in Energy=-2.337381D-08 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5064 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1878 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.333 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5338 -DE/DX = 0.0001 ! - ! R5 R(2,6) 1.0814 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0846 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.0848 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.084 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0833 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9523 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 125.6575 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 112.2202 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 122.118 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 111.7998 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 107.2757 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 108.3848 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 110.7825 -DE/DX = 0.0001 ! - ! A8 A(3,2,7) 109.8489 -DE/DX = -0.0001 ! - ! A9 A(6,2,7) 108.6452 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 110.9777 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 109.963 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.1634 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 107.9495 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.4388 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.2454 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.0877 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) -109.2532 -DE/DX = -0.0001 ! - ! D2 D(4,1,2,6) 12.3878 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) 129.5289 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) 69.9999 -DE/DX = -0.0002 ! - ! D5 D(5,1,2,6) -168.3591 -DE/DX = -0.0001 ! - ! D6 D(5,1,2,7) -51.218 -DE/DX = -0.0001 ! - ! D7 D(2,1,5,11) -178.7484 -DE/DX = 0.0 ! - ! D8 D(4,1,5,11) 0.5351 -DE/DX = -0.0001 ! - ! D9 D(1,2,3,8) 59.4073 -DE/DX = 0.0 ! - ! D10 D(1,2,3,9) 178.7759 -DE/DX = 0.0 ! - ! D11 D(1,2,3,10) -61.3683 -DE/DX = 0.0 ! - ! D12 D(6,2,3,8) -60.1897 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 59.1789 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 179.0347 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) 179.7737 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -60.8577 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 58.9981 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02745420 RMS(Int)= 0.02005556 - Iteration 2 RMS(Cart)= 0.00060865 RMS(Int)= 0.02005044 - Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.02005044 - Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.02005044 - Iteration 1 RMS(Cart)= 0.01555752 RMS(Int)= 0.01137999 - Iteration 2 RMS(Cart)= 0.00882408 RMS(Int)= 0.01269998 - Iteration 3 RMS(Cart)= 0.00500615 RMS(Int)= 0.01440869 - Iteration 4 RMS(Cart)= 0.00284095 RMS(Int)= 0.01558903 - Iteration 5 RMS(Cart)= 0.00161256 RMS(Int)= 0.01631123 - Iteration 6 RMS(Cart)= 0.00091544 RMS(Int)= 0.01673569 - Iteration 7 RMS(Cart)= 0.00051973 RMS(Int)= 0.01698095 - Iteration 8 RMS(Cart)= 0.00029508 RMS(Int)= 0.01712151 - Iteration 9 RMS(Cart)= 0.00016754 RMS(Int)= 0.01720173 - Iteration 10 RMS(Cart)= 0.00009513 RMS(Int)= 0.01724741 - Iteration 11 RMS(Cart)= 0.00005401 RMS(Int)= 0.01727339 - Iteration 12 RMS(Cart)= 0.00003067 RMS(Int)= 0.01728815 - Iteration 13 RMS(Cart)= 0.00001741 RMS(Int)= 0.01729654 - Iteration 14 RMS(Cart)= 0.00000989 RMS(Int)= 0.01730130 - Iteration 15 RMS(Cart)= 0.00000561 RMS(Int)= 0.01730401 - Iteration 16 RMS(Cart)= 0.00000319 RMS(Int)= 0.01730555 - Iteration 17 RMS(Cart)= 0.00000181 RMS(Int)= 0.01730642 - Iteration 18 RMS(Cart)= 0.00000103 RMS(Int)= 0.01730691 - Iteration 19 RMS(Cart)= 0.00000058 RMS(Int)= 0.01730719 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.044700 0.055865 -0.089485 - 2 6 0 -1.451653 -0.074014 0.025804 - 3 6 0 -2.159097 1.264389 -0.221938 - 4 8 0 0.705336 -0.326252 -0.999812 - 5 8 0 0.591404 0.564435 1.015520 - 6 1 0 -1.778186 -0.749448 -0.753072 - 7 1 0 -1.680272 -0.517420 0.988987 - 8 1 0 -1.908345 1.660976 -1.200079 - 9 1 0 -3.233780 1.127816 -0.182399 - 10 1 0 -1.882436 1.997385 0.526310 - 11 1 0 1.534829 0.597967 0.890164 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506397 0.000000 - 3 C 2.516902 1.534007 0.000000 - 4 O 1.187918 2.401690 3.367522 0.000000 - 5 O 1.333629 2.358227 3.096207 2.206325 0.000000 - 6 H 2.100426 1.081427 2.117247 2.531375 3.235609 - 7 H 2.113595 1.084711 2.206912 3.111751 2.516272 - 8 H 2.761193 2.172912 1.084858 3.289455 3.515683 - 9 H 3.450528 2.159565 1.084047 4.277746 4.047770 - 10 H 2.804025 2.174114 1.083375 3.798013 2.900440 - 11 H 1.863887 3.180841 3.914841 2.261471 0.952308 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.760169 0.000000 - 8 H 2.454974 3.096682 0.000000 - 9 H 2.443060 2.548006 1.754055 0.000000 - 10 H 3.031960 2.564993 1.759051 1.756289 0.000000 - 11 H 3.935965 3.404516 4.165880 4.916377 3.710587 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.598739 -0.129838 -0.055379 - 2 6 0 0.788492 -0.243726 -0.631445 - 3 6 0 1.864207 0.114129 0.401973 - 4 8 0 -1.296276 -1.039328 0.256743 - 5 8 0 -1.028320 1.132363 -0.025795 - 6 1 0 0.943340 -1.280228 -0.898223 - 7 1 0 0.831566 0.357615 -1.533182 - 8 1 0 1.787158 -0.520556 1.278419 - 9 1 0 2.850109 -0.026184 -0.026358 - 10 1 0 1.775191 1.146668 0.717630 - 11 1 0 -1.914358 1.135023 0.323230 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.9055388 3.8906277 3.1551363 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7198379371 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.92D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.998941 -0.042391 -0.003755 -0.017506 Ang= -5.27 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523027. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843276602 A.U. after 12 cycles - NFock= 12 Conv=0.81D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.002423194 -0.016054100 0.007796104 - 2 6 -0.001450386 0.002392888 -0.013179051 - 3 6 -0.000445896 0.001594063 0.008498672 - 4 8 -0.000588499 0.005954909 -0.003012654 - 5 8 -0.000954014 0.005081814 -0.002276888 - 6 1 0.003371546 -0.004661431 0.001570412 - 7 1 -0.002401721 0.005116821 0.000227470 - 8 1 0.000689638 -0.001233929 0.000240254 - 9 1 -0.000008748 0.000346864 0.000181350 - 10 1 -0.000636143 0.001412544 -0.000006099 - 11 1 0.000001028 0.000049557 -0.000039569 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.016054100 RMS 0.004702834 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007651016 RMS 0.002470244 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 9 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00294 0.01842 0.02234 0.04689 0.05882 - Eigenvalues --- 0.06631 0.06720 0.10234 0.13300 0.16240 - Eigenvalues --- 0.17025 0.17331 0.18946 0.21618 0.27447 - Eigenvalues --- 0.29988 0.38401 0.39299 0.44823 0.46065 - Eigenvalues --- 0.46686 0.47854 0.51557 0.53907 0.57095 - Eigenvalues --- 1.111141000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.63900239D-03 EMin= 2.93667410D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03980035 RMS(Int)= 0.00175488 - Iteration 2 RMS(Cart)= 0.00175614 RMS(Int)= 0.00052667 - Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00052667 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052667 - Iteration 1 RMS(Cart)= 0.00001643 RMS(Int)= 0.00001176 - Iteration 2 RMS(Cart)= 0.00000931 RMS(Int)= 0.00001312 - Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00001488 - Iteration 4 RMS(Cart)= 0.00000300 RMS(Int)= 0.00001610 - Iteration 5 RMS(Cart)= 0.00000170 RMS(Int)= 0.00001684 - Iteration 6 RMS(Cart)= 0.00000096 RMS(Int)= 0.00001728 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84668 0.00026 0.00000 -0.00086 -0.00086 2.84582 - R2 2.24484 0.00007 0.00000 0.00019 0.00019 2.24502 - R3 2.52019 -0.00035 0.00000 -0.00127 -0.00127 2.51892 - R4 2.89885 0.00059 0.00000 0.00269 0.00269 2.90154 - R5 2.04360 0.00076 0.00000 0.00092 0.00092 2.04452 - R6 2.04981 -0.00138 0.00000 -0.00211 -0.00211 2.04770 - R7 2.05008 -0.00051 0.00000 -0.00063 -0.00063 2.04945 - R8 2.04855 -0.00003 0.00000 -0.00023 -0.00023 2.04832 - R9 2.04728 0.00079 0.00000 0.00041 0.00041 2.04769 - R10 1.79960 0.00001 0.00000 0.00012 0.00012 1.79972 - A1 2.19363 0.00038 0.00000 0.00098 -0.00060 2.19303 - A2 1.95699 -0.00026 0.00000 0.00301 0.00143 1.95843 - A3 2.12897 0.00040 0.00000 0.00426 0.00268 2.13165 - A4 1.95036 0.00108 0.00000 -0.01263 -0.01324 1.93712 - A5 1.87409 -0.00330 0.00000 -0.00216 -0.00238 1.87170 - A6 1.88869 0.00249 0.00000 0.01571 0.01449 1.90317 - A7 1.86436 0.00655 0.00000 0.05654 0.05691 1.92127 - A8 1.98544 -0.00676 0.00000 -0.05869 -0.05854 1.92689 - A9 1.89714 0.00002 0.00000 0.00460 0.00538 1.90252 - A10 1.93689 -0.00240 0.00000 -0.00362 -0.00362 1.93327 - A11 1.91918 0.00045 0.00000 0.00080 0.00080 1.91999 - A12 1.94014 0.00224 0.00000 0.00052 0.00052 1.94066 - A13 1.88397 0.00065 0.00000 0.00166 0.00166 1.88563 - A14 1.89269 0.00003 0.00000 0.00163 0.00163 1.89432 - A15 1.88937 -0.00098 0.00000 -0.00089 -0.00089 1.88848 - A16 1.88649 -0.00003 0.00000 0.00109 0.00109 1.88757 - D1 -1.83530 -0.00112 0.00000 0.10320 0.10308 -1.73222 - D2 0.20369 0.00540 0.00000 0.16333 0.16322 0.36691 - D3 2.24867 0.00497 0.00000 0.17576 0.17591 2.42458 - D4 1.39626 -0.00765 0.00000 0.00000 -0.00000 1.39626 - D5 -2.84793 -0.00112 0.00000 0.06013 0.06015 -2.78779 - D6 -0.80296 -0.00155 0.00000 0.07256 0.07284 -0.73012 - D7 3.11389 0.00318 0.00000 0.05395 0.05400 -3.11529 - D8 0.05844 -0.00307 0.00000 -0.04467 -0.04472 0.01372 - D9 1.00798 0.00066 0.00000 0.02002 0.01969 1.02767 - D10 3.09118 0.00024 0.00000 0.02031 0.01998 3.11117 - D11 -1.10000 0.00074 0.00000 0.02006 0.01973 -1.08027 - D12 -1.03688 0.00010 0.00000 -0.00461 -0.00490 -1.04178 - D13 1.04632 -0.00033 0.00000 -0.00432 -0.00460 1.04172 - D14 3.13832 0.00018 0.00000 -0.00457 -0.00486 3.13346 - D15 -3.13010 -0.00032 0.00000 -0.01356 -0.01295 3.14013 - D16 -1.04690 -0.00075 0.00000 -0.01327 -0.01265 -1.05955 - D17 1.04510 -0.00024 0.00000 -0.01352 -0.01291 1.03219 - Item Value Threshold Converged? - Maximum Force 0.004850 0.000450 NO - RMS Force 0.001739 0.000300 NO - Maximum Displacement 0.153191 0.001800 NO - RMS Displacement 0.040031 0.001200 NO - Predicted change in Energy=-1.441307D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.038963 0.037338 -0.085738 - 2 6 0 -1.457843 -0.092198 0.017487 - 3 6 0 -2.144796 1.259635 -0.223733 - 4 8 0 0.694588 -0.245186 -1.035327 - 5 8 0 0.579750 0.533006 1.027202 - 6 1 0 -1.770342 -0.806728 -0.732396 - 7 1 0 -1.712728 -0.475765 0.998349 - 8 1 0 -1.892435 1.649805 -1.203669 - 9 1 0 -3.221303 1.142288 -0.176214 - 10 1 0 -1.850354 1.987432 0.523120 - 11 1 0 1.518999 0.612074 0.890918 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.505942 0.000000 - 3 C 2.506363 1.535430 0.000000 - 4 O 1.188016 2.400995 3.314404 0.000000 - 5 O 1.332957 2.358429 3.084799 2.207441 0.000000 - 6 H 2.098618 1.081912 2.160743 2.546168 3.227074 - 7 H 2.122955 1.083595 2.166052 3.159774 2.504777 - 8 H 2.753201 2.171328 1.084525 3.211233 3.512225 - 9 H 3.443608 2.161312 1.083926 4.242329 4.033292 - 10 H 2.782641 2.175911 1.083593 3.726938 2.876606 - 11 H 1.864051 3.181268 3.883964 2.263839 0.952372 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.763046 0.000000 - 8 H 2.504308 3.065815 0.000000 - 9 H 2.492647 2.504694 1.754744 0.000000 - 10 H 3.064319 2.512394 1.759989 1.755801 0.000000 - 11 H 3.932926 3.411596 4.135463 4.887776 3.657789 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.601674 -0.132457 -0.092455 - 2 6 0 0.793257 -0.213374 -0.654134 - 3 6 0 1.839494 0.103985 0.423927 - 4 8 0 -1.260995 -1.055867 0.259667 - 5 8 0 -1.039381 1.123855 -0.009581 - 6 1 0 0.932856 -1.221205 -1.021994 - 7 1 0 0.881767 0.479961 -1.482163 - 8 1 0 1.755190 -0.585847 1.256524 - 9 1 0 2.837377 0.011303 0.010968 - 10 1 0 1.721052 1.113450 0.799593 - 11 1 0 -1.911697 1.109510 0.372349 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.7822043 3.9368237 3.2031820 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.9684685113 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.86D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999862 -0.015843 0.001943 -0.004603 Ang= -1.90 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15523084. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844722502 A.U. after 12 cycles - NFock= 12 Conv=0.58D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000947772 -0.001961826 0.001761372 - 2 6 -0.000311773 0.000703807 -0.002448377 - 3 6 -0.000014170 -0.000400832 0.000744715 - 4 8 -0.000483590 0.000593088 -0.000244843 - 5 8 -0.000099931 0.000796347 -0.000355238 - 6 1 0.000013999 -0.000333646 0.000451195 - 7 1 -0.000042596 0.000348005 -0.000080775 - 8 1 0.000026078 0.000020466 0.000097430 - 9 1 -0.000043662 0.000040263 0.000088089 - 10 1 0.000068114 0.000160280 0.000087718 - 11 1 -0.000060242 0.000034048 -0.000101285 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002448377 RMS 0.000719584 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001101803 RMS 0.000323209 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 9 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.45D-03 DEPred=-1.44D-03 R= 1.00D+00 - TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 2.7941D+00 9.0460D-01 - Trust test= 1.00D+00 RLast= 3.02D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00294 0.01840 0.02225 0.04653 0.05929 - Eigenvalues --- 0.06633 0.06726 0.10145 0.13241 0.16251 - Eigenvalues --- 0.17006 0.17341 0.18923 0.21613 0.27534 - Eigenvalues --- 0.30019 0.38435 0.39286 0.44830 0.46065 - Eigenvalues --- 0.46700 0.47853 0.51568 0.53886 0.57095 - Eigenvalues --- 1.111271000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-9.49753689D-06 EMin= 2.93715169D-03 - Quartic linear search produced a step of 0.09926. - Iteration 1 RMS(Cart)= 0.00489672 RMS(Int)= 0.00006239 - Iteration 2 RMS(Cart)= 0.00002652 RMS(Int)= 0.00005808 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005808 - Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000112 - Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000125 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84582 0.00018 -0.00009 0.00034 0.00026 2.84608 - R2 2.24502 -0.00021 0.00002 -0.00009 -0.00007 2.24495 - R3 2.51892 -0.00014 -0.00013 -0.00054 -0.00067 2.51826 - R4 2.90154 -0.00033 0.00027 -0.00129 -0.00102 2.90052 - R5 2.04452 -0.00010 0.00009 -0.00056 -0.00047 2.04405 - R6 2.04770 -0.00019 -0.00021 -0.00004 -0.00025 2.04745 - R7 2.04945 -0.00007 -0.00006 -0.00007 -0.00013 2.04933 - R8 2.04832 0.00004 -0.00002 0.00013 0.00011 2.04843 - R9 2.04769 0.00019 0.00004 0.00023 0.00028 2.04797 - R10 1.79972 -0.00004 0.00001 0.00007 0.00008 1.79980 - A1 2.19303 -0.00058 -0.00006 -0.00220 -0.00243 2.19059 - A2 1.95843 0.00036 0.00014 0.00128 0.00125 1.95968 - A3 2.13165 0.00021 0.00027 0.00091 0.00100 2.13265 - A4 1.93712 0.00027 -0.00131 0.00164 0.00025 1.93738 - A5 1.87170 -0.00006 -0.00024 0.00294 0.00267 1.87437 - A6 1.90317 -0.00007 0.00144 -0.00264 -0.00133 1.90184 - A7 1.92127 0.00055 0.00565 -0.00004 0.00565 1.92692 - A8 1.92689 -0.00063 -0.00581 -0.00029 -0.00609 1.92081 - A9 1.90252 -0.00006 0.00053 -0.00161 -0.00099 1.90153 - A10 1.93327 0.00002 -0.00036 0.00155 0.00120 1.93446 - A11 1.91999 0.00005 0.00008 -0.00001 0.00007 1.92006 - A12 1.94066 0.00001 0.00005 -0.00104 -0.00099 1.93967 - A13 1.88563 0.00002 0.00016 0.00033 0.00050 1.88613 - A14 1.89432 -0.00006 0.00016 -0.00058 -0.00042 1.89390 - A15 1.88848 -0.00004 -0.00009 -0.00027 -0.00036 1.88812 - A16 1.88757 -0.00016 0.00011 -0.00086 -0.00075 1.88682 - D1 -1.73222 -0.00019 0.01023 0.00085 0.01106 -1.72117 - D2 0.36691 0.00061 0.01620 0.00359 0.01978 0.38670 - D3 2.42458 0.00047 0.01746 0.00191 0.01938 2.44396 - D4 1.39626 -0.00110 -0.00000 0.00000 0.00000 1.39626 - D5 -2.78779 -0.00031 0.00597 0.00275 0.00873 -2.77906 - D6 -0.73012 -0.00044 0.00723 0.00106 0.00832 -0.72180 - D7 -3.11529 0.00051 0.00536 0.00330 0.00867 -3.10662 - D8 0.01372 -0.00038 -0.00444 0.00246 -0.00199 0.01173 - D9 1.02767 0.00024 0.00195 0.00528 0.00720 1.03487 - D10 3.11117 0.00030 0.00198 0.00667 0.00862 3.11978 - D11 -1.08027 0.00029 0.00196 0.00565 0.00758 -1.07269 - D12 -1.04178 -0.00021 -0.00049 0.00063 0.00011 -1.04167 - D13 1.04172 -0.00015 -0.00046 0.00202 0.00153 1.04324 - D14 3.13346 -0.00016 -0.00048 0.00101 0.00049 3.13395 - D15 3.14013 -0.00009 -0.00128 0.00285 0.00163 -3.14142 - D16 -1.05955 -0.00003 -0.00126 0.00424 0.00305 -1.05651 - D17 1.03219 -0.00004 -0.00128 0.00322 0.00201 1.03420 - Item Value Threshold Converged? - Maximum Force 0.000581 0.000450 NO - RMS Force 0.000200 0.000300 YES - Maximum Displacement 0.017121 0.001800 NO - RMS Displacement 0.004906 0.001200 NO - Predicted change in Energy=-1.710846D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.039269 0.035477 -0.084152 - 2 6 0 -1.458020 -0.093349 0.014856 - 3 6 0 -2.143589 1.258815 -0.224991 - 4 8 0 0.693697 -0.236127 -1.037696 - 5 8 0 0.578810 0.528067 1.030336 - 6 1 0 -1.770698 -0.812164 -0.730482 - 7 1 0 -1.714785 -0.470985 0.997383 - 8 1 0 -1.895074 1.648688 -1.205952 - 9 1 0 -3.220112 1.143486 -0.171904 - 10 1 0 -1.844280 1.986352 0.520391 - 11 1 0 1.517281 0.613440 0.892209 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506078 0.000000 - 3 C 2.506245 1.534888 0.000000 - 4 O 1.187978 2.399612 3.308404 0.000000 - 5 O 1.332604 2.359244 3.085660 2.207702 0.000000 - 6 H 2.100528 1.081662 2.164146 2.549401 3.227521 - 7 H 2.122010 1.083465 2.161084 3.161881 2.501953 - 8 H 2.757276 2.171654 1.084457 3.206645 3.518079 - 9 H 3.443682 2.160927 1.083983 4.239201 4.031864 - 10 H 2.778334 2.174837 1.083739 3.715962 2.873674 - 11 H 1.863288 3.181464 3.881574 2.263755 0.952416 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.762115 0.000000 - 8 H 2.509449 3.062712 0.000000 - 9 H 2.497474 2.497951 1.755052 0.000000 - 10 H 3.066234 2.506551 1.759789 1.755736 0.000000 - 11 H 3.933991 3.410761 4.137413 4.884278 3.650099 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.602459 -0.132325 -0.096197 - 2 6 0 0.793799 -0.209587 -0.655452 - 3 6 0 1.837518 0.103316 0.425575 - 4 8 0 -1.255633 -1.058723 0.259390 - 5 8 0 -1.042596 1.122380 -0.007725 - 6 1 0 0.934462 -1.212077 -1.036532 - 7 1 0 0.884609 0.494063 -1.474310 - 8 1 0 1.757921 -0.594291 1.252047 - 9 1 0 2.836081 0.021736 0.011767 - 10 1 0 1.712090 1.108591 0.810515 - 11 1 0 -1.912487 1.104300 0.379648 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.7723634 3.9408310 3.2070494 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.9981357992 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.85D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999997 -0.002040 0.000069 -0.000974 Ang= -0.26 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523140. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844739667 A.U. after 10 cycles - NFock= 10 Conv=0.94D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000049516 -0.000570996 0.000403564 - 2 6 -0.000096718 0.000277042 -0.000575565 - 3 6 -0.000007978 -0.000127673 0.000214553 - 4 8 0.000039494 0.000042478 -0.000001888 - 5 8 0.000094415 0.000422703 -0.000195164 - 6 1 -0.000026957 -0.000043390 0.000037583 - 7 1 -0.000041212 -0.000102972 0.000000885 - 8 1 0.000009143 0.000031191 0.000034675 - 9 1 0.000002964 0.000014353 0.000028324 - 10 1 0.000035854 0.000065477 0.000044718 - 11 1 -0.000058520 -0.000008213 0.000008316 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000575565 RMS 0.000193133 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000425388 RMS 0.000106607 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 9 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.72D-05 DEPred=-1.71D-05 R= 1.00D+00 - TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 2.7941D+00 1.1260D-01 - Trust test= 1.00D+00 RLast= 3.75D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00292 0.01845 0.02274 0.04655 0.05895 - Eigenvalues --- 0.06600 0.06715 0.10120 0.13243 0.16230 - Eigenvalues --- 0.16952 0.17338 0.18971 0.21688 0.27339 - Eigenvalues --- 0.30061 0.38364 0.39287 0.44809 0.46071 - Eigenvalues --- 0.46710 0.47828 0.51557 0.53942 0.57096 - Eigenvalues --- 1.111111000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-3.93264277D-07. - DidBck=F Rises=F RFO-DIIS coefs: 1.03557 -0.03557 - Iteration 1 RMS(Cart)= 0.00046165 RMS(Int)= 0.00000031 - Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000027 - Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000038 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84608 0.00010 0.00001 0.00023 0.00023 2.84631 - R2 2.24495 0.00001 -0.00000 0.00006 0.00006 2.24501 - R3 2.51826 0.00001 -0.00002 0.00004 0.00001 2.51827 - R4 2.90052 -0.00008 -0.00004 -0.00028 -0.00031 2.90021 - R5 2.04405 0.00001 -0.00002 0.00009 0.00007 2.04411 - R6 2.04745 0.00005 -0.00001 0.00006 0.00005 2.04750 - R7 2.04933 -0.00002 -0.00000 -0.00003 -0.00004 2.04929 - R8 2.04843 -0.00000 0.00000 -0.00003 -0.00002 2.04841 - R9 2.04797 0.00008 0.00001 0.00018 0.00019 2.04816 - R10 1.79980 -0.00006 0.00000 -0.00012 -0.00012 1.79969 - A1 2.19059 -0.00001 -0.00009 0.00002 -0.00007 2.19052 - A2 1.95968 0.00011 0.00004 0.00029 0.00033 1.96001 - A3 2.13265 -0.00011 0.00004 -0.00031 -0.00028 2.13238 - A4 1.93738 -0.00000 0.00001 0.00005 0.00005 1.93743 - A5 1.87437 0.00000 0.00009 -0.00013 -0.00004 1.87433 - A6 1.90184 0.00001 -0.00005 0.00027 0.00023 1.90207 - A7 1.92692 0.00017 0.00020 -0.00009 0.00011 1.92703 - A8 1.92081 -0.00013 -0.00022 0.00058 0.00036 1.92117 - A9 1.90153 -0.00005 -0.00004 -0.00071 -0.00074 1.90079 - A10 1.93446 0.00004 0.00004 0.00015 0.00019 1.93466 - A11 1.92006 0.00001 0.00000 0.00007 0.00007 1.92013 - A12 1.93967 -0.00001 -0.00004 -0.00001 -0.00005 1.93962 - A13 1.88613 0.00000 0.00002 0.00018 0.00020 1.88633 - A14 1.89390 -0.00003 -0.00001 -0.00028 -0.00030 1.89360 - A15 1.88812 -0.00001 -0.00001 -0.00011 -0.00013 1.88799 - A16 1.88682 -0.00000 -0.00003 0.00001 -0.00002 1.88681 - D1 -1.72117 -0.00014 0.00039 0.00022 0.00061 -1.72055 - D2 0.38670 0.00007 0.00070 0.00005 0.00076 0.38746 - D3 2.44396 0.00001 0.00069 -0.00071 -0.00002 2.44394 - D4 1.39626 -0.00043 0.00000 0.00000 0.00000 1.39626 - D5 -2.77906 -0.00022 0.00031 -0.00016 0.00015 -2.77891 - D6 -0.72180 -0.00027 0.00030 -0.00093 -0.00063 -0.72243 - D7 -3.10662 0.00013 0.00031 -0.00021 0.00010 -3.10652 - D8 0.01173 -0.00014 -0.00007 -0.00042 -0.00049 0.01124 - D9 1.03487 0.00005 0.00026 0.00033 0.00059 1.03546 - D10 3.11978 0.00008 0.00031 0.00070 0.00101 3.12079 - D11 -1.07269 0.00007 0.00027 0.00060 0.00087 -1.07183 - D12 -1.04167 -0.00006 0.00000 0.00053 0.00053 -1.04114 - D13 1.04324 -0.00003 0.00005 0.00090 0.00095 1.04419 - D14 3.13395 -0.00004 0.00002 0.00079 0.00081 3.13476 - D15 -3.14142 -0.00003 0.00006 0.00109 0.00115 -3.14028 - D16 -1.05651 0.00000 0.00011 0.00146 0.00157 -1.05494 - D17 1.03420 -0.00001 0.00007 0.00135 0.00142 1.03562 - Item Value Threshold Converged? - Maximum Force 0.000113 0.000450 YES - RMS Force 0.000041 0.000300 YES - Maximum Displacement 0.001229 0.001800 YES - RMS Displacement 0.000462 0.001200 YES - Predicted change in Energy=-1.951650D-07 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5061 -DE/DX = 0.0001 ! - ! R2 R(1,4) 1.188 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.3326 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5349 -DE/DX = -0.0001 ! - ! R5 R(2,6) 1.0817 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0835 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.0845 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.084 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0837 -DE/DX = 0.0001 ! - ! R10 R(5,11) 0.9524 -DE/DX = -0.0001 ! - ! A1 A(2,1,4) 125.5118 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 112.2813 -DE/DX = 0.0001 ! - ! A3 A(4,1,5) 122.192 -DE/DX = -0.0001 ! - ! A4 A(1,2,3) 111.0035 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 107.3934 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 108.9674 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 110.4043 -DE/DX = 0.0002 ! - ! A8 A(3,2,7) 110.0541 -DE/DX = -0.0001 ! - ! A9 A(6,2,7) 108.9499 -DE/DX = -0.0001 ! - ! A10 A(2,3,8) 110.8367 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.0111 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.135 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.0673 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.5125 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.1812 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.1071 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) -98.6155 -DE/DX = -0.0001 ! - ! D2 D(4,1,2,6) 22.1562 -DE/DX = 0.0001 ! - ! D3 D(4,1,2,7) 140.0285 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) 79.9998 -DE/DX = -0.0004 ! - ! D5 D(5,1,2,6) -159.2285 -DE/DX = -0.0002 ! - ! D6 D(5,1,2,7) -41.3562 -DE/DX = -0.0003 ! - ! D7 D(2,1,5,11) -177.996 -DE/DX = 0.0001 ! - ! D8 D(4,1,5,11) 0.6721 -DE/DX = -0.0001 ! - ! D9 D(1,2,3,8) 59.2936 -DE/DX = 0.0 ! - ! D10 D(1,2,3,9) 178.7504 -DE/DX = 0.0001 ! - ! D11 D(1,2,3,10) -61.4608 -DE/DX = 0.0001 ! - ! D12 D(6,2,3,8) -59.6833 -DE/DX = -0.0001 ! - ! D13 D(6,2,3,9) 59.7735 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 179.5623 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) -179.9903 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -60.5335 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 59.2553 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02795344 RMS(Int)= 0.02005067 - Iteration 2 RMS(Cart)= 0.00063408 RMS(Int)= 0.02004534 - Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.02004534 - Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.02004534 - Iteration 1 RMS(Cart)= 0.01580388 RMS(Int)= 0.01137185 - Iteration 2 RMS(Cart)= 0.00895085 RMS(Int)= 0.01269119 - Iteration 3 RMS(Cart)= 0.00507320 RMS(Int)= 0.01439805 - Iteration 4 RMS(Cart)= 0.00287702 RMS(Int)= 0.01557657 - Iteration 5 RMS(Cart)= 0.00163216 RMS(Int)= 0.01629736 - Iteration 6 RMS(Cart)= 0.00092614 RMS(Int)= 0.01672082 - Iteration 7 RMS(Cart)= 0.00052559 RMS(Int)= 0.01696541 - Iteration 8 RMS(Cart)= 0.00029830 RMS(Int)= 0.01710554 - Iteration 9 RMS(Cart)= 0.00016931 RMS(Int)= 0.01718549 - Iteration 10 RMS(Cart)= 0.00009610 RMS(Int)= 0.01723100 - Iteration 11 RMS(Cart)= 0.00005454 RMS(Int)= 0.01725687 - Iteration 12 RMS(Cart)= 0.00003096 RMS(Int)= 0.01727157 - Iteration 13 RMS(Cart)= 0.00001757 RMS(Int)= 0.01727992 - Iteration 14 RMS(Cart)= 0.00000997 RMS(Int)= 0.01728466 - Iteration 15 RMS(Cart)= 0.00000566 RMS(Int)= 0.01728735 - Iteration 16 RMS(Cart)= 0.00000321 RMS(Int)= 0.01728887 - Iteration 17 RMS(Cart)= 0.00000182 RMS(Int)= 0.01728974 - Iteration 18 RMS(Cart)= 0.00000104 RMS(Int)= 0.01729023 - Iteration 19 RMS(Cart)= 0.00000059 RMS(Int)= 0.01729051 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.043077 0.087971 -0.083402 - 2 6 0 -1.449173 -0.065572 0.052387 - 3 6 0 -2.167092 1.257603 -0.247043 - 4 8 0 0.676505 -0.157179 -1.058172 - 5 8 0 0.619321 0.450568 1.062908 - 6 1 0 -1.773546 -0.767311 -0.704228 - 7 1 0 -1.670394 -0.475288 1.030831 - 8 1 0 -1.923383 1.612341 -1.242482 - 9 1 0 -3.240672 1.117622 -0.193388 - 10 1 0 -1.889766 2.023280 0.468353 - 11 1 0 1.557624 0.517664 0.914236 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506261 0.000000 - 3 C 2.505926 1.534880 0.000000 - 4 O 1.188068 2.400050 3.278045 0.000000 - 5 O 1.333253 2.359284 3.182982 2.207172 0.000000 - 6 H 2.101678 1.081722 2.112859 2.549566 3.214314 - 7 H 2.120085 1.083587 2.209656 3.158016 2.470027 - 8 H 2.744838 2.171854 1.084496 3.150331 3.623518 - 9 H 3.443151 2.160977 1.083996 4.209186 4.113732 - 10 H 2.790293 2.174960 1.083957 3.697353 3.020337 - 11 H 1.863806 3.181788 3.971094 2.263223 0.952374 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.762484 0.000000 - 8 H 2.444364 3.096797 0.000000 - 9 H 2.442620 2.549872 1.755163 0.000000 - 10 H 3.029167 2.570476 1.759817 1.755866 0.000000 - 11 H 3.920112 3.379297 4.238768 4.960890 3.788164 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.588168 -0.126554 -0.071788 - 2 6 0 0.792598 -0.063344 -0.670379 - 3 6 0 1.859968 0.074882 0.423911 - 4 8 0 -1.182866 -1.121536 0.188696 - 5 8 0 -1.137485 1.081306 0.058168 - 6 1 0 0.977799 -1.009895 -1.160137 - 7 1 0 0.816124 0.727110 -1.411183 - 8 1 0 1.801529 -0.749235 1.126441 - 9 1 0 2.849022 0.069134 -0.019694 - 10 1 0 1.740377 1.002681 0.971497 - 11 1 0 -2.008429 0.972145 0.427704 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.8377388 3.8871517 3.1743467 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7227834896 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.89D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.998594 -0.049680 -0.003304 -0.018169 Ang= -6.08 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523069. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843113335 A.U. after 12 cycles - NFock= 12 Conv=0.82D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.002714841 -0.016974133 0.005718934 - 2 6 -0.001463431 0.002744538 -0.012607928 - 3 6 -0.000706421 0.001873624 0.008509246 - 4 8 -0.000692802 0.006374659 -0.002060843 - 5 8 -0.000801642 0.005253472 -0.001805697 - 6 1 0.003611009 -0.004793128 0.001805433 - 7 1 -0.002665162 0.005025401 0.000105773 - 8 1 0.000736166 -0.001212568 0.000352722 - 9 1 -0.000044615 0.000355849 0.000148947 - 10 1 -0.000702498 0.001385324 -0.000137805 - 11 1 0.000014553 -0.000033036 -0.000028782 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.016974133 RMS 0.004691957 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007596647 RMS 0.002505205 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 10 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00292 0.01844 0.02274 0.04725 0.05859 - Eigenvalues --- 0.06608 0.06714 0.10130 0.13265 0.16216 - Eigenvalues --- 0.16952 0.17329 0.18968 0.21630 0.27381 - Eigenvalues --- 0.30040 0.38329 0.39301 0.44799 0.46067 - Eigenvalues --- 0.46692 0.47821 0.51558 0.53951 0.57095 - Eigenvalues --- 1.111081000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.66103451D-03 EMin= 2.92373088D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03809041 RMS(Int)= 0.00166845 - Iteration 2 RMS(Cart)= 0.00162179 RMS(Int)= 0.00049846 - Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00049845 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049845 - Iteration 1 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000539 - Iteration 2 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000601 - Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000682 - Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000738 - Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000772 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84642 0.00051 0.00000 0.00175 0.00175 2.84817 - R2 2.24512 0.00001 0.00000 0.00048 0.00048 2.24560 - R3 2.51948 -0.00050 0.00000 -0.00185 -0.00185 2.51764 - R4 2.90050 0.00068 0.00000 -0.00138 -0.00138 2.89912 - R5 2.04416 0.00076 0.00000 0.00159 0.00159 2.04575 - R6 2.04768 -0.00126 0.00000 -0.00156 -0.00156 2.04612 - R7 2.04940 -0.00055 0.00000 -0.00120 -0.00120 2.04820 - R8 2.04846 0.00001 0.00000 -0.00022 -0.00022 2.04824 - R9 2.04838 0.00071 0.00000 0.00222 0.00222 2.05060 - R10 1.79973 0.00002 0.00000 -0.00082 -0.00082 1.79891 - A1 2.19091 0.00014 0.00000 -0.00278 -0.00435 2.18656 - A2 1.95887 0.00026 0.00000 0.00802 0.00645 1.96532 - A3 2.13070 0.00005 0.00000 0.00190 0.00033 2.13103 - A4 1.93684 0.00178 0.00000 -0.00663 -0.00716 1.92968 - A5 1.87565 -0.00362 0.00000 -0.00479 -0.00519 1.87045 - A6 1.89885 0.00240 0.00000 0.01549 0.01461 1.91346 - A7 1.85723 0.00659 0.00000 0.05851 0.05882 1.91605 - A8 1.98955 -0.00705 0.00000 -0.05658 -0.05635 1.93320 - A9 1.90189 0.00001 0.00000 -0.00296 -0.00218 1.89971 - A10 1.93471 -0.00243 0.00000 -0.00172 -0.00172 1.93299 - A11 1.92012 0.00046 0.00000 0.00128 0.00128 1.92140 - A12 1.93962 0.00232 0.00000 0.00074 0.00074 1.94036 - A13 1.88624 0.00066 0.00000 0.00350 0.00350 1.88974 - A14 1.89361 -0.00001 0.00000 -0.00135 -0.00136 1.89226 - A15 1.88803 -0.00101 0.00000 -0.00242 -0.00242 1.88561 - A16 1.88679 -0.00006 0.00000 -0.00017 -0.00017 1.88662 - D1 -1.64878 -0.00116 0.00000 0.10296 0.10284 -1.54594 - D2 0.37519 0.00559 0.00000 0.16672 0.16661 0.54180 - D3 2.43197 0.00488 0.00000 0.16886 0.16897 2.60094 - D4 1.57079 -0.00760 0.00000 0.00000 -0.00000 1.57079 - D5 -2.68842 -0.00085 0.00000 0.06376 0.06377 -2.62465 - D6 -0.63164 -0.00155 0.00000 0.06590 0.06613 -0.56551 - D7 3.12731 0.00307 0.00000 0.05028 0.05039 -3.10549 - D8 0.06061 -0.00312 0.00000 -0.04835 -0.04846 0.01215 - D9 1.00727 0.00050 0.00000 0.01814 0.01798 1.02525 - D10 3.09251 0.00007 0.00000 0.02224 0.02207 3.11459 - D11 -1.10007 0.00060 0.00000 0.02053 0.02036 -1.07970 - D12 -1.02805 0.00009 0.00000 -0.00641 -0.00675 -1.03480 - D13 1.05719 -0.00034 0.00000 -0.00232 -0.00266 1.05453 - D14 -3.13539 0.00019 0.00000 -0.00403 -0.00437 -3.13975 - D15 -3.12479 -0.00022 0.00000 -0.00894 -0.00844 -3.13323 - D16 -1.03954 -0.00064 0.00000 -0.00485 -0.00435 -1.04389 - D17 1.05106 -0.00012 0.00000 -0.00656 -0.00606 1.04501 - Item Value Threshold Converged? - Maximum Force 0.005043 0.000450 NO - RMS Force 0.001802 0.000300 NO - Maximum Displacement 0.155918 0.001800 NO - RMS Displacement 0.038255 0.001200 NO - Predicted change in Energy=-1.447956D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.039468 0.069207 -0.079602 - 2 6 0 -1.455242 -0.080190 0.043393 - 3 6 0 -2.155947 1.252638 -0.250198 - 4 8 0 0.663568 -0.074670 -1.080556 - 5 8 0 0.615527 0.418240 1.069872 - 6 1 0 -1.762839 -0.823257 -0.681302 - 7 1 0 -1.705002 -0.434811 1.035477 - 8 1 0 -1.912462 1.603237 -1.246465 - 9 1 0 -3.230976 1.130046 -0.186326 - 10 1 0 -1.861800 2.015581 0.463175 - 11 1 0 1.548206 0.525680 0.912532 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507185 0.000000 - 3 C 2.499891 1.534149 0.000000 - 4 O 1.188322 2.398468 3.225043 0.000000 - 5 O 1.332276 2.364356 3.181175 2.206719 0.000000 - 6 H 2.099250 1.082566 2.156322 2.570455 3.203834 - 7 H 2.130872 1.082759 2.168823 3.196470 2.472597 - 8 H 2.743145 2.169495 1.083860 3.078770 3.627722 - 9 H 3.439851 2.161174 1.083880 4.173543 4.108563 - 10 H 2.774491 2.175721 1.085130 3.623498 3.009440 - 11 H 1.862522 3.184837 3.949830 2.261726 0.951940 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.761127 0.000000 - 8 H 2.495930 3.066584 0.000000 - 9 H 2.493155 2.504032 1.756782 0.000000 - 10 H 3.062454 2.521217 1.759393 1.755183 0.000000 - 11 H 3.914456 3.394263 4.218841 4.940985 3.748316 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.591993 -0.125615 -0.108413 - 2 6 0 0.797575 -0.022165 -0.682876 - 3 6 0 1.839876 0.061540 0.439717 - 4 8 0 -1.142072 -1.138903 0.179280 - 5 8 0 -1.157407 1.065615 0.081949 - 6 1 0 0.966270 -0.913433 -1.273749 - 7 1 0 0.860142 0.843589 -1.330118 - 8 1 0 1.782682 -0.809213 1.082578 - 9 1 0 2.837548 0.108212 0.018684 - 10 1 0 1.690220 0.947414 1.048270 - 11 1 0 -2.013778 0.927182 0.473938 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.7563706 3.9221174 3.2113482 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.9161518353 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.81D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999790 -0.019520 0.001821 -0.005929 Ang= -2.35 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15523141. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844545319 A.U. after 12 cycles - NFock= 12 Conv=0.61D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000827968 -0.001305538 0.001148467 - 2 6 0.000365575 -0.000586532 -0.002407593 - 3 6 -0.000053500 0.000960625 0.001542410 - 4 8 -0.000616502 0.000291326 -0.000104434 - 5 8 -0.001107613 0.000523789 -0.000049938 - 6 1 0.000082205 -0.000154617 0.000321572 - 7 1 0.000186348 0.000707654 0.000146754 - 8 1 -0.000016352 -0.000154011 -0.000111835 - 9 1 -0.000065770 -0.000009751 -0.000091321 - 10 1 -0.000119053 -0.000325512 -0.000241985 - 11 1 0.000516695 0.000052567 -0.000152098 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002407593 RMS 0.000706662 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000976077 RMS 0.000342514 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 10 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.43D-03 DEPred=-1.45D-03 R= 9.89D-01 - TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 2.7941D+00 8.9333D-01 - Trust test= 9.89D-01 RLast= 2.98D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00292 0.01845 0.02282 0.04749 0.05898 - Eigenvalues --- 0.06612 0.06704 0.10093 0.13245 0.16231 - Eigenvalues --- 0.16959 0.17333 0.18890 0.21584 0.27345 - Eigenvalues --- 0.30061 0.38387 0.39296 0.44837 0.46071 - Eigenvalues --- 0.46710 0.47842 0.51540 0.53928 0.57103 - Eigenvalues --- 1.111171000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.83699682D-05 EMin= 2.92410661D-03 - Quartic linear search produced a step of 0.07747. - Iteration 1 RMS(Cart)= 0.00436822 RMS(Int)= 0.00004633 - Iteration 2 RMS(Cart)= 0.00001887 RMS(Int)= 0.00004290 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004290 - Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000057 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84817 -0.00049 0.00014 -0.00137 -0.00124 2.84693 - R2 2.24560 -0.00027 0.00004 -0.00048 -0.00045 2.24516 - R3 2.51764 -0.00028 -0.00014 -0.00077 -0.00091 2.51673 - R4 2.89912 0.00032 -0.00011 0.00089 0.00078 2.89990 - R5 2.04575 -0.00013 0.00012 -0.00098 -0.00085 2.04490 - R6 2.04612 -0.00014 -0.00012 0.00035 0.00023 2.04635 - R7 2.04820 0.00005 -0.00009 0.00019 0.00009 2.04829 - R8 2.04824 0.00006 -0.00002 0.00034 0.00032 2.04856 - R9 2.05060 -0.00042 0.00017 -0.00118 -0.00100 2.04959 - R10 1.79891 0.00054 -0.00006 0.00114 0.00108 1.79998 - A1 2.18656 -0.00044 -0.00034 -0.00130 -0.00176 2.18480 - A2 1.96532 -0.00028 0.00050 -0.00101 -0.00063 1.96469 - A3 2.13103 0.00070 0.00003 0.00237 0.00227 2.13330 - A4 1.92968 0.00036 -0.00055 0.00203 0.00140 1.93108 - A5 1.87045 -0.00005 -0.00040 0.00409 0.00364 1.87409 - A6 1.91346 -0.00022 0.00113 -0.00523 -0.00418 1.90928 - A7 1.91605 0.00050 0.00456 0.00102 0.00559 1.92164 - A8 1.93320 -0.00074 -0.00437 -0.00332 -0.00767 1.92553 - A9 1.89971 0.00017 -0.00017 0.00165 0.00156 1.90127 - A10 1.93299 -0.00020 -0.00013 0.00017 0.00004 1.93303 - A11 1.92140 0.00005 0.00010 0.00014 0.00024 1.92164 - A12 1.94036 0.00001 0.00006 -0.00117 -0.00111 1.93925 - A13 1.88974 -0.00000 0.00027 -0.00092 -0.00065 1.88909 - A14 1.89226 0.00013 -0.00010 0.00119 0.00109 1.89335 - A15 1.88561 0.00002 -0.00019 0.00061 0.00043 1.88604 - A16 1.88662 -0.00012 -0.00001 -0.00069 -0.00071 1.88591 - D1 -1.54594 -0.00040 0.00797 -0.00279 0.00516 -1.54078 - D2 0.54180 0.00038 0.01291 0.00208 0.01498 0.55678 - D3 2.60094 0.00044 0.01309 0.00355 0.01664 2.61758 - D4 1.57079 -0.00098 -0.00000 0.00000 -0.00000 1.57079 - D5 -2.62465 -0.00020 0.00494 0.00487 0.00981 -2.61484 - D6 -0.56551 -0.00014 0.00512 0.00634 0.01148 -0.55403 - D7 -3.10549 0.00029 0.00390 -0.00096 0.00296 -3.10253 - D8 0.01215 -0.00028 -0.00375 0.00167 -0.00209 0.01006 - D9 1.02525 0.00038 0.00139 0.00467 0.00605 1.03130 - D10 3.11459 0.00028 0.00171 0.00372 0.00542 3.12000 - D11 -1.07970 0.00034 0.00158 0.00382 0.00539 -1.07431 - D12 -1.03480 -0.00009 -0.00052 -0.00222 -0.00278 -1.03758 - D13 1.05453 -0.00019 -0.00021 -0.00317 -0.00341 1.05113 - D14 -3.13975 -0.00013 -0.00034 -0.00306 -0.00343 3.14000 - D15 -3.13323 -0.00015 -0.00065 -0.00281 -0.00342 -3.13665 - D16 -1.04389 -0.00025 -0.00034 -0.00376 -0.00405 -1.04794 - D17 1.04501 -0.00019 -0.00047 -0.00366 -0.00408 1.04093 - Item Value Threshold Converged? - Maximum Force 0.000713 0.000450 NO - RMS Force 0.000260 0.000300 YES - Maximum Displacement 0.014566 0.001800 NO - RMS Displacement 0.004371 0.001200 NO - Predicted change in Energy=-1.686222D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.040214 0.068343 -0.079966 - 2 6 0 -1.454123 -0.080767 0.039837 - 3 6 0 -2.155894 1.252578 -0.251003 - 4 8 0 0.663620 -0.068473 -1.082061 - 5 8 0 0.613352 0.413784 1.071494 - 6 1 0 -1.763013 -0.828204 -0.679118 - 7 1 0 -1.702265 -0.427103 1.035381 - 8 1 0 -1.916124 1.603321 -1.248174 - 9 1 0 -3.230917 1.130242 -0.183763 - 10 1 0 -1.858856 2.014027 0.461961 - 11 1 0 1.546506 0.523952 0.915411 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506530 0.000000 - 3 C 2.500912 1.534562 0.000000 - 4 O 1.188086 2.396590 3.222653 0.000000 - 5 O 1.331795 2.362912 3.181399 2.207465 0.000000 - 6 H 2.101049 1.082114 2.160392 2.574509 3.202231 - 7 H 2.127369 1.082881 2.163768 3.195245 2.463834 - 8 H 2.747386 2.169924 1.083910 3.078566 3.632370 - 9 H 3.440742 2.161836 1.084049 4.172682 4.106992 - 10 H 2.772335 2.174893 1.084599 3.617139 3.007345 - 11 H 1.862061 3.183723 3.949580 2.262819 0.952510 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.761840 0.000000 - 8 H 2.501915 3.063166 0.000000 - 9 H 2.497124 2.499682 1.756547 0.000000 - 10 H 3.064233 2.512459 1.759694 1.755161 0.000000 - 11 H 3.914558 3.387243 4.223263 4.939589 3.744653 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.593012 -0.125587 -0.109776 - 2 6 0 0.796311 -0.020238 -0.682763 - 3 6 0 1.839721 0.060317 0.439595 - 4 8 0 -1.139457 -1.140422 0.178416 - 5 8 0 -1.157820 1.064924 0.083491 - 6 1 0 0.965339 -0.903231 -1.285028 - 7 1 0 0.858145 0.855048 -1.317335 - 8 1 0 1.787220 -0.815230 1.076401 - 9 1 0 2.837005 0.113888 0.018031 - 10 1 0 1.686226 0.941410 1.053165 - 11 1 0 -2.013828 0.925146 0.477176 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.7532690 3.9253804 3.2129112 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.9482411092 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.80D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999999 -0.001648 -0.000173 -0.000385 Ang= -0.19 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523127. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844561254 A.U. after 10 cycles - NFock= 10 Conv=0.72D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000243495 -0.000486049 0.000325057 - 2 6 -0.000122527 -0.000163644 -0.000229461 - 3 6 0.000031453 0.000340134 0.000453482 - 4 8 0.000234324 -0.000002681 -0.000196944 - 5 8 0.000095280 0.000431550 -0.000122708 - 6 1 -0.000025665 -0.000032915 -0.000063740 - 7 1 0.000013702 0.000027703 -0.000092651 - 8 1 -0.000000932 0.000001982 -0.000051518 - 9 1 0.000072988 -0.000064057 -0.000019988 - 10 1 -0.000018740 -0.000062864 -0.000070034 - 11 1 -0.000036387 0.000010841 0.000068505 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000486049 RMS 0.000187908 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000419674 RMS 0.000121138 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 10 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.59D-05 DEPred=-1.69D-05 R= 9.45D-01 - TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 2.7941D+00 9.8755D-02 - Trust test= 9.45D-01 RLast= 3.29D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00292 0.01842 0.02229 0.04874 0.05886 - Eigenvalues --- 0.06577 0.06675 0.10094 0.13253 0.16215 - Eigenvalues --- 0.16947 0.17336 0.18839 0.22662 0.27345 - Eigenvalues --- 0.30261 0.38470 0.39410 0.44730 0.46079 - Eigenvalues --- 0.46842 0.47780 0.51596 0.53875 0.57055 - Eigenvalues --- 1.117141000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-6.90698622D-07. - DidBck=F Rises=F RFO-DIIS coefs: 0.99954 0.00046 - Iteration 1 RMS(Cart)= 0.00062938 RMS(Int)= 0.00000024 - Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000009 - Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000036 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84693 0.00004 0.00000 0.00008 0.00008 2.84701 - R2 2.24516 0.00029 0.00000 0.00027 0.00027 2.24542 - R3 2.51673 0.00009 0.00000 0.00014 0.00014 2.51687 - R4 2.89990 0.00009 -0.00000 0.00035 0.00035 2.90025 - R5 2.04490 0.00007 0.00000 0.00021 0.00022 2.04511 - R6 2.04635 -0.00010 -0.00000 -0.00021 -0.00021 2.04614 - R7 2.04829 0.00005 -0.00000 0.00011 0.00011 2.04841 - R8 2.04856 -0.00007 -0.00000 -0.00013 -0.00013 2.04842 - R9 2.04959 -0.00010 0.00000 -0.00022 -0.00022 2.04937 - R10 1.79998 -0.00005 -0.00000 -0.00012 -0.00012 1.79986 - A1 2.18480 0.00012 0.00000 0.00040 0.00040 2.18520 - A2 1.96469 -0.00002 0.00000 -0.00008 -0.00008 1.96460 - A3 2.13330 -0.00011 -0.00000 -0.00033 -0.00033 2.13296 - A4 1.93108 -0.00016 -0.00000 -0.00094 -0.00094 1.93014 - A5 1.87409 0.00005 -0.00000 0.00013 0.00013 1.87422 - A6 1.90928 0.00007 0.00000 0.00042 0.00042 1.90971 - A7 1.92164 0.00019 -0.00000 -0.00006 -0.00006 1.92158 - A8 1.92553 -0.00012 0.00000 0.00027 0.00027 1.92580 - A9 1.90127 -0.00002 -0.00000 0.00020 0.00020 1.90147 - A10 1.93303 0.00000 -0.00000 -0.00012 -0.00012 1.93290 - A11 1.92164 -0.00010 -0.00000 -0.00055 -0.00055 1.92110 - A12 1.93925 0.00003 0.00000 0.00017 0.00017 1.93942 - A13 1.88909 0.00002 0.00000 -0.00004 -0.00004 1.88905 - A14 1.89335 0.00000 -0.00000 0.00016 0.00016 1.89351 - A15 1.88604 0.00005 -0.00000 0.00040 0.00040 1.88643 - A16 1.88591 0.00011 0.00000 0.00051 0.00052 1.88643 - D1 -1.54078 -0.00016 -0.00000 0.00062 0.00062 -1.54016 - D2 0.55678 0.00001 -0.00001 0.00008 0.00008 0.55685 - D3 2.61758 0.00005 -0.00001 0.00062 0.00061 2.61820 - D4 1.57079 -0.00042 0.00000 0.00000 0.00000 1.57079 - D5 -2.61484 -0.00025 -0.00000 -0.00054 -0.00054 -2.61538 - D6 -0.55403 -0.00021 -0.00001 -0.00000 -0.00001 -0.55404 - D7 -3.10253 0.00012 -0.00000 0.00064 0.00064 -3.10189 - D8 0.01006 -0.00012 0.00000 0.00005 0.00005 0.01011 - D9 1.03130 0.00008 -0.00000 0.00016 0.00016 1.03146 - D10 3.12000 0.00005 -0.00000 -0.00032 -0.00032 3.11968 - D11 -1.07431 0.00006 -0.00000 -0.00007 -0.00007 -1.07438 - D12 -1.03758 0.00000 0.00000 0.00063 0.00063 -1.03695 - D13 1.05113 -0.00003 0.00000 0.00014 0.00015 1.05127 - D14 3.14000 -0.00002 0.00000 0.00039 0.00039 3.14039 - D15 -3.13665 -0.00002 0.00000 0.00025 0.00025 -3.13640 - D16 -1.04794 -0.00006 0.00000 -0.00023 -0.00023 -1.04818 - D17 1.04093 -0.00005 0.00000 0.00001 0.00001 1.04094 - Item Value Threshold Converged? - Maximum Force 0.000289 0.000450 YES - RMS Force 0.000073 0.000300 YES - Maximum Displacement 0.001789 0.001800 YES - RMS Displacement 0.000629 0.001200 YES - Predicted change in Energy=-3.440417D-07 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5065 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1881 -DE/DX = 0.0003 ! - ! R3 R(1,5) 1.3318 -DE/DX = 0.0001 ! - ! R4 R(2,3) 1.5346 -DE/DX = 0.0001 ! - ! R5 R(2,6) 1.0821 -DE/DX = 0.0001 ! - ! R6 R(2,7) 1.0829 -DE/DX = -0.0001 ! - ! R7 R(3,8) 1.0839 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.084 -DE/DX = -0.0001 ! - ! R9 R(3,10) 1.0846 -DE/DX = -0.0001 ! - ! R10 R(5,11) 0.9525 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 125.1797 -DE/DX = 0.0001 ! - ! A2 A(2,1,5) 112.5683 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 122.2289 -DE/DX = -0.0001 ! - ! A4 A(1,2,3) 110.6427 -DE/DX = -0.0002 ! - ! A5 A(1,2,6) 107.3777 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 109.3938 -DE/DX = 0.0001 ! - ! A7 A(3,2,6) 110.1018 -DE/DX = 0.0002 ! - ! A8 A(3,2,7) 110.3247 -DE/DX = -0.0001 ! - ! A9 A(6,2,7) 108.9348 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 110.7542 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.102 -DE/DX = -0.0001 ! - ! A12 A(2,3,10) 111.1107 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.2369 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.4809 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.0619 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.0549 -DE/DX = 0.0001 ! - ! D1 D(4,1,2,3) -88.2801 -DE/DX = -0.0002 ! - ! D2 D(4,1,2,6) 31.9009 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) 149.9763 -DE/DX = 0.0001 ! - ! D4 D(5,1,2,3) 89.9998 -DE/DX = -0.0004 ! - ! D5 D(5,1,2,6) -149.8192 -DE/DX = -0.0003 ! - ! D6 D(5,1,2,7) -31.7437 -DE/DX = -0.0002 ! - ! D7 D(2,1,5,11) -177.7618 -DE/DX = 0.0001 ! - ! D8 D(4,1,5,11) 0.5762 -DE/DX = -0.0001 ! - ! D9 D(1,2,3,8) 59.089 -DE/DX = 0.0001 ! - ! D10 D(1,2,3,9) 178.763 -DE/DX = 0.0 ! - ! D11 D(1,2,3,10) -61.5535 -DE/DX = 0.0001 ! - ! D12 D(6,2,3,8) -59.4489 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 60.2251 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 179.9086 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) -179.7168 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -60.0428 -DE/DX = -0.0001 ! - ! D17 D(7,2,3,10) 59.6408 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02819069 RMS(Int)= 0.02005081 - Iteration 2 RMS(Cart)= 0.00065957 RMS(Int)= 0.02004537 - Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.02004537 - Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.02004537 - Iteration 1 RMS(Cart)= 0.01591393 RMS(Int)= 0.01137264 - Iteration 2 RMS(Cart)= 0.00900638 RMS(Int)= 0.01269215 - Iteration 3 RMS(Cart)= 0.00510297 RMS(Int)= 0.01439929 - Iteration 4 RMS(Cart)= 0.00289359 RMS(Int)= 0.01557815 - Iteration 5 RMS(Cart)= 0.00164158 RMS(Int)= 0.01629926 - Iteration 6 RMS(Cart)= 0.00093156 RMS(Int)= 0.01672298 - Iteration 7 RMS(Cart)= 0.00052873 RMS(Int)= 0.01696776 - Iteration 8 RMS(Cart)= 0.00030012 RMS(Int)= 0.01710802 - Iteration 9 RMS(Cart)= 0.00017037 RMS(Int)= 0.01718806 - Iteration 10 RMS(Cart)= 0.00009671 RMS(Int)= 0.01723362 - Iteration 11 RMS(Cart)= 0.00005490 RMS(Int)= 0.01725953 - Iteration 12 RMS(Cart)= 0.00003117 RMS(Int)= 0.01727426 - Iteration 13 RMS(Cart)= 0.00001769 RMS(Int)= 0.01728262 - Iteration 14 RMS(Cart)= 0.00001004 RMS(Int)= 0.01728737 - Iteration 15 RMS(Cart)= 0.00000570 RMS(Int)= 0.01729006 - Iteration 16 RMS(Cart)= 0.00000324 RMS(Int)= 0.01729159 - Iteration 17 RMS(Cart)= 0.00000184 RMS(Int)= 0.01729246 - Iteration 18 RMS(Cart)= 0.00000104 RMS(Int)= 0.01729296 - Iteration 19 RMS(Cart)= 0.00000059 RMS(Int)= 0.01729324 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.043294 0.122746 -0.072185 - 2 6 0 -1.445605 -0.051129 0.078968 - 3 6 0 -2.178748 1.250746 -0.272580 - 4 8 0 0.646234 0.013372 -1.090275 - 5 8 0 0.653224 0.333834 1.093597 - 6 1 0 -1.763102 -0.781159 -0.654189 - 7 1 0 -1.661498 -0.429634 1.070279 - 8 1 0 -1.938450 1.566456 -1.281387 - 9 1 0 -3.250753 1.102581 -0.209926 - 10 1 0 -1.908546 2.048273 0.411013 - 11 1 0 1.586451 0.425614 0.926685 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506619 0.000000 - 3 C 2.500003 1.534915 0.000000 - 4 O 1.188279 2.397307 3.190649 0.000000 - 5 O 1.332524 2.362785 3.275246 2.207269 0.000000 - 6 H 2.102103 1.082251 2.108797 2.574170 3.183802 - 7 H 2.125244 1.082854 2.212350 3.192158 2.437492 - 8 H 2.733822 2.170264 1.084024 3.021455 3.725142 - 9 H 3.439447 2.161728 1.084008 4.141003 4.187026 - 10 H 2.784028 2.175329 1.084600 3.594661 3.157196 - 11 H 1.863009 3.184222 4.036806 2.263200 0.952468 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.762862 0.000000 - 8 H 2.436272 3.097000 0.000000 - 9 H 2.441097 2.551928 1.756516 0.000000 - 10 H 3.026796 2.575982 1.759903 1.755397 0.000000 - 11 H 3.895506 3.361732 4.313007 5.014849 3.887666 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.579414 -0.118836 -0.082660 - 2 6 0 0.788383 0.126530 -0.664749 - 3 6 0 1.863785 0.029243 0.426126 - 4 8 0 -1.066974 -1.187822 0.094994 - 5 8 0 -1.247891 1.011487 0.143456 - 6 1 0 0.993783 -0.676636 -1.360451 - 7 1 0 0.783654 1.066502 -1.202340 - 8 1 0 1.831196 -0.939110 0.912272 - 9 1 0 2.848170 0.157035 -0.009452 - 10 1 0 1.726721 0.797225 1.179634 - 11 1 0 -2.101132 0.784032 0.500439 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.8824238 3.8786750 3.1687170 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7155546404 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.80D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.998551 -0.050827 -0.002394 -0.017535 Ang= -6.17 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523069. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.842996525 A.U. after 12 cycles - NFock= 12 Conv=0.78D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.002732649 -0.017278361 0.003367592 - 2 6 -0.001325619 0.002800830 -0.011670602 - 3 6 -0.000923597 0.002338727 0.008481643 - 4 8 -0.000684685 0.006575703 -0.001173828 - 5 8 -0.000721723 0.005195085 -0.001159712 - 6 1 0.003862283 -0.004867005 0.002046099 - 7 1 -0.002881999 0.004980205 -0.000057919 - 8 1 0.000764747 -0.001201434 0.000420014 - 9 1 -0.000050177 0.000324145 0.000079122 - 10 1 -0.000796340 0.001255284 -0.000317706 - 11 1 0.000024461 -0.000123179 -0.000014702 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.017278361 RMS 0.004592172 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007310024 RMS 0.002505355 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 11 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00292 0.01840 0.02232 0.04930 0.05859 - Eigenvalues --- 0.06586 0.06680 0.10100 0.13278 0.16203 - Eigenvalues --- 0.16948 0.17326 0.18838 0.22606 0.27387 - Eigenvalues --- 0.30239 0.38445 0.39416 0.44723 0.46076 - Eigenvalues --- 0.46823 0.47775 0.51598 0.53882 0.57055 - Eigenvalues --- 1.117111000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.70269475D-03 EMin= 2.92435245D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03791814 RMS(Int)= 0.00165920 - Iteration 2 RMS(Cart)= 0.00157531 RMS(Int)= 0.00049522 - Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00049522 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049522 - Iteration 1 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000675 - Iteration 2 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000753 - Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000854 - Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000924 - Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000967 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84710 0.00058 0.00000 0.00101 0.00101 2.84811 - R2 2.24552 0.00005 0.00000 0.00160 0.00160 2.24712 - R3 2.51810 -0.00054 0.00000 -0.00183 -0.00183 2.51628 - R4 2.90057 0.00080 0.00000 0.00150 0.00150 2.90207 - R5 2.04516 0.00076 0.00000 0.00252 0.00252 2.04768 - R6 2.04630 -0.00122 0.00000 -0.00256 -0.00256 2.04374 - R7 2.04851 -0.00057 0.00000 -0.00043 -0.00043 2.04807 - R8 2.04848 0.00001 0.00000 -0.00066 -0.00066 2.04782 - R9 2.04960 0.00052 0.00000 -0.00063 -0.00063 2.04896 - R10 1.79990 0.00001 0.00000 -0.00053 -0.00053 1.79937 - A1 2.18557 0.00008 0.00000 -0.00235 -0.00382 2.18175 - A2 1.96368 0.00042 0.00000 0.00693 0.00546 1.96914 - A3 2.13163 -0.00010 0.00000 0.00179 0.00033 2.13196 - A4 1.92961 0.00231 0.00000 -0.00676 -0.00739 1.92222 - A5 1.87528 -0.00391 0.00000 -0.00440 -0.00482 1.87046 - A6 1.90627 0.00235 0.00000 0.01375 0.01272 1.91899 - A7 1.85131 0.00658 0.00000 0.06067 0.06101 1.91232 - A8 1.99425 -0.00721 0.00000 -0.05915 -0.05893 1.93532 - A9 1.90275 -0.00000 0.00000 -0.00033 0.00053 1.90329 - A10 1.93294 -0.00247 0.00000 -0.00330 -0.00330 1.92964 - A11 1.92110 0.00043 0.00000 -0.00236 -0.00236 1.91874 - A12 1.93942 0.00239 0.00000 0.00198 0.00198 1.94140 - A13 1.88895 0.00067 0.00000 0.00214 0.00213 1.89108 - A14 1.89353 -0.00002 0.00000 0.00100 0.00100 1.89453 - A15 1.88646 -0.00101 0.00000 0.00070 0.00070 1.88716 - A16 1.88644 -0.00005 0.00000 0.00236 0.00236 1.88880 - D1 -1.46819 -0.00113 0.00000 0.09933 0.09921 -1.36898 - D2 0.54466 0.00570 0.00000 0.16551 0.16540 0.71006 - D3 2.60627 0.00477 0.00000 0.17009 0.17021 2.77648 - D4 1.74533 -0.00731 0.00000 0.00000 -0.00000 1.74533 - D5 -2.52500 -0.00048 0.00000 0.06618 0.06619 -2.45882 - D6 -0.46340 -0.00141 0.00000 0.07076 0.07100 -0.39240 - D7 3.13182 0.00288 0.00000 0.04683 0.04692 -3.10445 - D8 0.05960 -0.00309 0.00000 -0.04878 -0.04886 0.01074 - D9 1.00356 0.00035 0.00000 0.01770 0.01750 1.02106 - D10 3.09169 -0.00012 0.00000 0.01674 0.01654 3.10824 - D11 -1.10234 0.00044 0.00000 0.01734 0.01714 -1.08519 - D12 -1.02425 0.00013 0.00000 -0.00764 -0.00800 -1.03225 - D13 1.06388 -0.00034 0.00000 -0.00860 -0.00896 1.05492 - D14 -3.13015 0.00022 0.00000 -0.00799 -0.00836 -3.13851 - D15 -3.12081 -0.00011 0.00000 -0.01381 -0.01325 -3.13405 - D16 -1.03268 -0.00058 0.00000 -0.01477 -0.01420 -1.04688 - D17 1.05648 -0.00002 0.00000 -0.01417 -0.01360 1.04288 - Item Value Threshold Converged? - Maximum Force 0.005181 0.000450 NO - RMS Force 0.001866 0.000300 NO - Maximum Displacement 0.157206 0.001800 NO - RMS Displacement 0.038041 0.001200 NO - Predicted change in Energy=-1.472656D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.039535 0.103458 -0.072638 - 2 6 0 -1.451309 -0.066329 0.069036 - 3 6 0 -2.168061 1.247601 -0.274856 - 4 8 0 0.631948 0.096562 -1.103666 - 5 8 0 0.650158 0.300266 1.094173 - 6 1 0 -1.753166 -0.837939 -0.629289 - 7 1 0 -1.692513 -0.385578 1.073797 - 8 1 0 -1.928728 1.558615 -1.285103 - 9 1 0 -3.240978 1.112571 -0.204591 - 10 1 0 -1.882527 2.040802 0.407006 - 11 1 0 1.578142 0.431672 0.926131 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507154 0.000000 - 3 C 2.494682 1.535711 0.000000 - 4 O 1.189125 2.396189 3.138769 0.000000 - 5 O 1.331557 2.366740 3.273231 2.207334 0.000000 - 6 H 2.099967 1.083585 2.155746 2.605205 3.168879 - 7 H 2.133883 1.081501 2.170780 3.221323 2.441086 - 8 H 2.731595 2.168424 1.083794 2.954248 3.727606 - 9 H 3.434747 2.160461 1.083661 4.103677 4.181813 - 10 H 2.770863 2.177194 1.084265 3.519202 3.148993 - 11 H 1.863485 3.187505 4.017729 2.264433 0.952187 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.763182 0.000000 - 8 H 2.490860 3.065957 0.000000 - 9 H 2.489667 2.505288 1.757401 0.000000 - 10 H 3.062318 2.523496 1.760077 1.755292 0.000000 - 11 H 3.889583 3.374445 4.296242 4.996606 3.851625 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.583208 -0.115525 -0.117714 - 2 6 0 0.790400 0.171352 -0.667637 - 3 6 0 1.845691 0.012817 0.436735 - 4 8 0 -1.026416 -1.201423 0.078279 - 5 8 0 -1.266432 0.990968 0.168503 - 6 1 0 0.977112 -0.550095 -1.454281 - 7 1 0 0.818939 1.167372 -1.088083 - 8 1 0 1.817603 -0.989098 0.849029 - 9 1 0 2.835007 0.186837 0.030172 - 10 1 0 1.682030 0.721432 1.240918 - 11 1 0 -2.105198 0.735325 0.539688 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.8209031 3.9135326 3.2001386 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.8890460440 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.71D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999754 -0.021421 0.001703 -0.005575 Ang= -2.54 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15523111. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844408334 A.U. after 12 cycles - NFock= 12 Conv=0.59D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.001800727 -0.001118202 0.000215866 - 2 6 0.000316596 0.001084813 -0.002834021 - 3 6 -0.000269798 -0.001057199 0.000194863 - 4 8 -0.001127918 0.000197072 0.000983595 - 5 8 -0.000839297 0.000378400 0.000129047 - 6 1 0.000011060 -0.000032928 0.000765293 - 7 1 0.000070605 0.000080521 0.000315176 - 8 1 0.000004237 0.000006125 0.000297380 - 9 1 -0.000311137 0.000330735 0.000068556 - 10 1 0.000068460 0.000213017 0.000236011 - 11 1 0.000276464 -0.000082355 -0.000371768 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002834021 RMS 0.000769568 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001415886 RMS 0.000419988 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 11 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.41D-03 DEPred=-1.47D-03 R= 9.59D-01 - TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 2.7941D+00 8.9682D-01 - Trust test= 9.59D-01 RLast= 2.99D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00292 0.01844 0.02326 0.04991 0.05884 - Eigenvalues --- 0.06588 0.06686 0.10029 0.13217 0.16208 - Eigenvalues --- 0.16917 0.17332 0.18860 0.22444 0.27363 - Eigenvalues --- 0.30267 0.38466 0.39455 0.44722 0.46078 - Eigenvalues --- 0.46869 0.47758 0.51576 0.53890 0.57056 - Eigenvalues --- 1.118131000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-3.53740801D-05 EMin= 2.92425478D-03 - Quartic linear search produced a step of 0.04247. - Iteration 1 RMS(Cart)= 0.00532904 RMS(Int)= 0.00003113 - Iteration 2 RMS(Cart)= 0.00002364 RMS(Int)= 0.00002496 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002496 - Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000161 - Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000179 - Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000204 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84811 -0.00005 0.00004 -0.00005 -0.00001 2.84810 - R2 2.24712 -0.00142 0.00007 -0.00143 -0.00137 2.24575 - R3 2.51628 -0.00043 -0.00008 -0.00071 -0.00079 2.51549 - R4 2.90207 -0.00038 0.00006 -0.00188 -0.00181 2.90026 - R5 2.04768 -0.00047 0.00011 -0.00168 -0.00158 2.04610 - R6 2.04374 0.00025 -0.00011 0.00105 0.00094 2.04468 - R7 2.04807 -0.00027 -0.00002 -0.00060 -0.00062 2.04745 - R8 2.04782 0.00027 -0.00003 0.00064 0.00061 2.04843 - R9 2.04896 0.00032 -0.00003 0.00071 0.00069 2.04965 - R10 1.79937 0.00032 -0.00002 0.00071 0.00069 1.80006 - A1 2.18175 -0.00057 -0.00016 -0.00174 -0.00196 2.17979 - A2 1.96914 0.00012 0.00023 0.00007 0.00024 1.96938 - A3 2.13196 0.00044 0.00001 0.00175 0.00170 2.13366 - A4 1.92222 0.00117 -0.00031 0.00706 0.00670 1.92892 - A5 1.87046 -0.00020 -0.00020 0.00276 0.00249 1.87295 - A6 1.91899 -0.00055 0.00054 -0.00589 -0.00538 1.91361 - A7 1.91232 0.00016 0.00259 0.00223 0.00480 1.91712 - A8 1.93532 -0.00059 -0.00250 -0.00308 -0.00556 1.92976 - A9 1.90329 0.00002 0.00002 -0.00295 -0.00288 1.90041 - A10 1.92964 -0.00000 -0.00014 0.00164 0.00149 1.93113 - A11 1.91874 0.00052 -0.00010 0.00271 0.00261 1.92135 - A12 1.94140 -0.00016 0.00008 -0.00175 -0.00166 1.93973 - A13 1.89108 -0.00013 0.00009 0.00010 0.00018 1.89126 - A14 1.89453 -0.00002 0.00004 -0.00090 -0.00085 1.89368 - A15 1.88716 -0.00022 0.00003 -0.00187 -0.00184 1.88532 - A16 1.88880 -0.00059 0.00010 -0.00288 -0.00278 1.88602 - D1 -1.36898 -0.00027 0.00421 -0.00328 0.00092 -1.36806 - D2 0.71006 0.00046 0.00702 0.00497 0.01200 0.72206 - D3 2.77648 0.00006 0.00723 -0.00018 0.00706 2.78353 - D4 1.74533 -0.00058 -0.00000 0.00000 0.00000 1.74533 - D5 -2.45882 0.00014 0.00281 0.00826 0.01108 -2.44774 - D6 -0.39240 -0.00026 0.00302 0.00310 0.00613 -0.38626 - D7 -3.10445 0.00008 0.00199 -0.00771 -0.00571 -3.11016 - D8 0.01074 -0.00024 -0.00207 -0.00459 -0.00667 0.00407 - D9 1.02106 0.00018 0.00074 0.00090 0.00164 1.02270 - D10 3.10824 0.00035 0.00070 0.00377 0.00448 3.11271 - D11 -1.08519 0.00031 0.00073 0.00209 0.00282 -1.08237 - D12 -1.03225 -0.00036 -0.00034 -0.00799 -0.00836 -1.04061 - D13 1.05492 -0.00019 -0.00038 -0.00512 -0.00552 1.04940 - D14 -3.13851 -0.00023 -0.00035 -0.00680 -0.00718 3.13750 - D15 -3.13405 -0.00012 -0.00056 -0.00381 -0.00435 -3.13841 - D16 -1.04688 0.00005 -0.00060 -0.00094 -0.00152 -1.04840 - D17 1.04288 0.00001 -0.00058 -0.00262 -0.00317 1.03970 - Item Value Threshold Converged? - Maximum Force 0.001416 0.000450 NO - RMS Force 0.000402 0.000300 NO - Maximum Displacement 0.017012 0.001800 NO - RMS Displacement 0.005327 0.001200 NO - Predicted change in Energy=-2.018186D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.042436 0.104059 -0.072492 - 2 6 0 -1.449063 -0.063227 0.065161 - 3 6 0 -2.171187 1.247187 -0.276616 - 4 8 0 0.634982 0.098117 -1.102615 - 5 8 0 0.650540 0.298068 1.095627 - 6 1 0 -1.751230 -0.840352 -0.625581 - 7 1 0 -1.688360 -0.377565 1.072459 - 8 1 0 -1.934957 1.561461 -1.286232 - 9 1 0 -3.244097 1.110966 -0.203618 - 10 1 0 -1.886417 2.040317 0.406226 - 11 1 0 1.579853 0.422670 0.927680 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507150 0.000000 - 3 C 2.499707 1.534751 0.000000 - 4 O 1.188402 2.394364 3.142805 0.000000 - 5 O 1.331140 2.366586 3.278112 2.207372 0.000000 - 6 H 2.101203 1.082752 2.157767 2.608121 3.166552 - 7 H 2.130382 1.081998 2.166320 3.217940 2.434639 - 8 H 2.739939 2.168402 1.083465 2.963052 3.735533 - 9 H 3.439819 2.161740 1.083984 4.108688 4.185336 - 10 H 2.774660 2.175431 1.084629 3.522243 3.153864 - 11 H 1.861588 3.186592 4.024979 2.262789 0.952551 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.761097 0.000000 - 8 H 2.497783 3.063340 0.000000 - 9 H 2.492859 2.502881 1.757511 0.000000 - 10 H 3.062867 2.515799 1.759566 1.754678 0.000000 - 11 H 3.886381 3.367870 4.307219 5.002407 3.860534 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.585143 -0.115647 -0.116660 - 2 6 0 0.789536 0.169638 -0.664722 - 3 6 0 1.849852 0.012578 0.433697 - 4 8 0 -1.027255 -1.201302 0.078765 - 5 8 0 -1.267547 0.991116 0.168534 - 6 1 0 0.974255 -0.543211 -1.458495 - 7 1 0 0.815941 1.169079 -1.078413 - 8 1 0 1.826668 -0.988832 0.846658 - 9 1 0 2.838056 0.190760 0.025378 - 10 1 0 1.686791 0.720749 1.238883 - 11 1 0 -2.108769 0.733530 0.533702 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.8390159 3.9064762 3.1935660 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.8778063669 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.70D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 1.000000 -0.000203 -0.000422 -0.000104 Ang= -0.05 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523111. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844427733 A.U. after 10 cycles - NFock= 10 Conv=0.85D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000092654 -0.000386915 0.000176259 - 2 6 -0.000120877 0.000494606 -0.000209874 - 3 6 0.000036809 -0.000270649 0.000079855 - 4 8 0.000129234 0.000040017 -0.000036655 - 5 8 0.000066285 0.000175025 -0.000097901 - 6 1 -0.000023585 -0.000117194 -0.000027850 - 7 1 -0.000059676 -0.000142562 0.000050717 - 8 1 0.000010964 0.000057340 -0.000002320 - 9 1 -0.000005458 -0.000001827 0.000012927 - 10 1 0.000060476 0.000093057 0.000053043 - 11 1 -0.000001517 0.000059101 0.000001798 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000494606 RMS 0.000145816 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000211047 RMS 0.000078753 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 11 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.94D-05 DEPred=-2.02D-05 R= 9.61D-01 - TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 2.7941D+00 8.6414D-02 - Trust test= 9.61D-01 RLast= 2.88D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00293 0.01881 0.02333 0.05150 0.05779 - Eigenvalues --- 0.06493 0.06679 0.10001 0.13204 0.16120 - Eigenvalues --- 0.16830 0.17334 0.18875 0.22486 0.27350 - Eigenvalues --- 0.30450 0.38679 0.39946 0.44685 0.46105 - Eigenvalues --- 0.46784 0.47766 0.51540 0.53877 0.57075 - Eigenvalues --- 1.120541000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-9.74129413D-07. - DidBck=F Rises=F RFO-DIIS coefs: 0.94791 0.05209 - Iteration 1 RMS(Cart)= 0.00072000 RMS(Int)= 0.00000102 - Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000059 - Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000026 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84810 0.00008 0.00000 0.00014 0.00014 2.84824 - R2 2.24575 0.00010 0.00007 0.00006 0.00013 2.24589 - R3 2.51549 -0.00002 0.00004 -0.00013 -0.00009 2.51540 - R4 2.90026 -0.00018 0.00009 -0.00072 -0.00063 2.89963 - R5 2.04610 0.00011 0.00008 0.00024 0.00032 2.04642 - R6 2.04468 0.00010 -0.00005 0.00018 0.00014 2.04482 - R7 2.04745 0.00002 0.00003 -0.00001 0.00002 2.04747 - R8 2.04843 0.00001 -0.00003 0.00003 0.00000 2.04843 - R9 2.04965 0.00012 -0.00004 0.00033 0.00029 2.04995 - R10 1.80006 0.00001 -0.00004 0.00010 0.00007 1.80013 - A1 2.17979 0.00005 0.00010 -0.00006 0.00004 2.17983 - A2 1.96938 0.00011 -0.00001 0.00038 0.00037 1.96975 - A3 2.13366 -0.00017 -0.00009 -0.00034 -0.00043 2.13323 - A4 1.92892 -0.00002 -0.00035 0.00043 0.00008 1.92900 - A5 1.87295 -0.00002 -0.00013 -0.00020 -0.00033 1.87262 - A6 1.91361 0.00003 0.00028 0.00005 0.00033 1.91394 - A7 1.91712 0.00010 -0.00025 0.00047 0.00022 1.91735 - A8 1.92976 -0.00003 0.00029 0.00022 0.00051 1.93027 - A9 1.90041 -0.00006 0.00015 -0.00101 -0.00086 1.89955 - A10 1.93113 0.00006 -0.00008 0.00037 0.00030 1.93143 - A11 1.92135 -0.00001 -0.00014 0.00016 0.00002 1.92137 - A12 1.93973 -0.00002 0.00009 -0.00018 -0.00009 1.93964 - A13 1.89126 -0.00000 -0.00001 0.00018 0.00017 1.89143 - A14 1.89368 -0.00004 0.00004 -0.00043 -0.00039 1.89329 - A15 1.88532 0.00001 0.00010 -0.00011 -0.00001 1.88531 - A16 1.88602 0.00001 0.00014 -0.00012 0.00003 1.88605 - D1 -1.36806 -0.00004 -0.00005 0.00085 0.00081 -1.36725 - D2 0.72206 0.00006 -0.00063 0.00155 0.00092 0.72298 - D3 2.78353 -0.00001 -0.00037 0.00026 -0.00011 2.78343 - D4 1.74533 -0.00021 -0.00000 0.00000 0.00000 1.74533 - D5 -2.44774 -0.00011 -0.00058 0.00069 0.00012 -2.44762 - D6 -0.38626 -0.00018 -0.00032 -0.00059 -0.00091 -0.38718 - D7 -3.11016 0.00013 0.00030 0.00258 0.00288 -3.10729 - D8 0.00407 -0.00003 0.00035 0.00175 0.00210 0.00618 - D9 1.02270 -0.00000 -0.00009 0.00026 0.00018 1.02288 - D10 3.11271 0.00002 -0.00023 0.00082 0.00058 3.11330 - D11 -1.08237 0.00002 -0.00015 0.00067 0.00052 -1.08185 - D12 -1.04061 -0.00003 0.00044 -0.00004 0.00039 -1.04022 - D13 1.04940 -0.00001 0.00029 0.00051 0.00080 1.05020 - D14 3.13750 -0.00001 0.00037 0.00037 0.00074 3.13824 - D15 -3.13841 -0.00001 0.00023 0.00076 0.00099 -3.13741 - D16 -1.04840 0.00002 0.00008 0.00132 0.00140 -1.04699 - D17 1.03970 0.00002 0.00017 0.00117 0.00134 1.04104 - Item Value Threshold Converged? - Maximum Force 0.000185 0.000450 YES - RMS Force 0.000062 0.000300 YES - Maximum Displacement 0.003078 0.001800 NO - RMS Displacement 0.000720 0.001200 YES - Predicted change in Energy=-4.863967D-07 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.042294 0.103593 -0.072251 - 2 6 0 -1.449350 -0.063211 0.065200 - 3 6 0 -2.170949 1.247088 -0.276638 - 4 8 0 0.634971 0.098203 -1.102384 - 5 8 0 0.650703 0.297474 1.095679 - 6 1 0 -1.751363 -0.840507 -0.625680 - 7 1 0 -1.689186 -0.378346 1.072198 - 8 1 0 -1.934842 1.561434 -1.286272 - 9 1 0 -3.243886 1.111317 -0.203199 - 10 1 0 -1.885567 2.040357 0.406032 - 11 1 0 1.579676 0.424299 0.927315 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507222 0.000000 - 3 C 2.499559 1.534419 0.000000 - 4 O 1.188473 2.394515 3.142448 0.000000 - 5 O 1.331095 2.366897 3.278222 2.207133 0.000000 - 6 H 2.101146 1.082920 2.157761 2.608259 3.166701 - 7 H 2.130740 1.082070 2.166446 3.218324 2.435644 - 8 H 2.740112 2.168329 1.083476 2.962904 3.735817 - 9 H 3.439714 2.161461 1.083984 4.108585 4.185361 - 10 H 2.774248 2.175189 1.084784 3.521419 3.153715 - 11 H 1.861593 3.186833 4.024136 2.262406 0.952587 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.760752 0.000000 - 8 H 2.497872 3.063572 0.000000 - 9 H 2.493137 2.502564 1.757626 0.000000 - 10 H 3.062975 2.516439 1.759457 1.754796 0.000000 - 11 H 3.886817 3.369078 4.306377 5.001680 3.858923 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.585089 -0.115504 -0.117048 - 2 6 0 0.789854 0.169944 -0.664558 - 3 6 0 1.849649 0.012449 0.433837 - 4 8 0 -1.027103 -1.201245 0.078550 - 5 8 0 -1.267887 0.990870 0.168499 - 6 1 0 0.974466 -0.542773 -1.458705 - 7 1 0 0.816539 1.169234 -1.078784 - 8 1 0 1.826682 -0.989109 0.846480 - 9 1 0 2.837924 0.191334 0.025997 - 10 1 0 1.685991 0.720093 1.239576 - 11 1 0 -2.108164 0.732883 0.535649 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.8399620 3.9063401 3.1937680 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.8786386057 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.70D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000124 0.000049 -0.000038 Ang= -0.02 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523111. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844428251 A.U. after 8 cycles - NFock= 8 Conv=0.55D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000046570 -0.000263546 0.000064298 - 2 6 -0.000029193 0.000088992 -0.000261280 - 3 6 0.000014681 -0.000030731 0.000156565 - 4 8 0.000001388 0.000007612 0.000009476 - 5 8 0.000018780 0.000226292 -0.000012485 - 6 1 -0.000009272 -0.000008315 -0.000000616 - 7 1 -0.000014463 -0.000043606 0.000045414 - 8 1 0.000002573 0.000014717 -0.000005701 - 9 1 -0.000004304 0.000008716 -0.000001726 - 10 1 0.000012064 0.000016916 0.000006779 - 11 1 -0.000038824 -0.000017047 -0.000000724 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000263546 RMS 0.000084798 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000198122 RMS 0.000048337 - Search for a local minimum. - Step number 4 out of a maximum of 53 on scan point 11 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - DE= -5.17D-07 DEPred=-4.86D-07 R= 1.06D+00 - Trust test= 1.06D+00 RLast= 4.93D-03 DXMaxT set to 1.66D+00 - ITU= 0 1 1 0 - Eigenvalues --- 0.00292 0.02139 0.02340 0.05053 0.05397 - Eigenvalues --- 0.06331 0.06685 0.09889 0.13268 0.15911 - Eigenvalues --- 0.16739 0.17395 0.18637 0.22468 0.27302 - Eigenvalues --- 0.30477 0.37164 0.39747 0.44532 0.46047 - Eigenvalues --- 0.46716 0.47762 0.51821 0.53116 0.57144 - Eigenvalues --- 1.121111000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 - RFO step: Lambda=-5.27618223D-08. - DidBck=F Rises=F RFO-DIIS coefs: 0.99422 0.00108 0.00470 - Iteration 1 RMS(Cart)= 0.00013189 RMS(Int)= 0.00000006 - Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 - Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000016 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84824 0.00002 -0.00000 0.00006 0.00006 2.84830 - R2 2.24589 -0.00001 0.00001 -0.00000 0.00000 2.24589 - R3 2.51540 0.00001 0.00000 0.00002 0.00002 2.51543 - R4 2.89963 -0.00004 0.00001 -0.00016 -0.00015 2.89948 - R5 2.04642 0.00001 0.00001 0.00002 0.00002 2.04645 - R6 2.04482 0.00006 -0.00001 0.00012 0.00012 2.04493 - R7 2.04747 0.00001 0.00000 0.00002 0.00002 2.04749 - R8 2.04843 0.00000 -0.00000 0.00001 0.00001 2.04844 - R9 2.04995 0.00002 -0.00000 0.00007 0.00006 2.05001 - R10 1.80013 -0.00004 -0.00000 -0.00007 -0.00008 1.80005 - A1 2.17983 0.00000 0.00001 0.00000 0.00001 2.17985 - A2 1.96975 0.00001 -0.00000 0.00005 0.00004 1.96979 - A3 2.13323 -0.00001 -0.00001 -0.00005 -0.00006 2.13317 - A4 1.92900 -0.00001 -0.00003 0.00005 0.00002 1.92902 - A5 1.87262 0.00000 -0.00001 -0.00003 -0.00004 1.87258 - A6 1.91394 0.00000 0.00002 0.00004 0.00006 1.91401 - A7 1.91735 0.00008 -0.00002 -0.00003 -0.00005 1.91730 - A8 1.93027 -0.00006 0.00002 0.00020 0.00022 1.93050 - A9 1.89955 -0.00001 0.00002 -0.00024 -0.00022 1.89933 - A10 1.93143 0.00001 -0.00001 0.00006 0.00005 1.93148 - A11 1.92137 0.00001 -0.00001 0.00014 0.00012 1.92149 - A12 1.93964 -0.00001 0.00001 -0.00003 -0.00002 1.93962 - A13 1.89143 -0.00001 -0.00000 -0.00000 -0.00000 1.89142 - A14 1.89329 -0.00001 0.00001 -0.00014 -0.00013 1.89316 - A15 1.88531 -0.00000 0.00001 -0.00003 -0.00002 1.88529 - A16 1.88605 -0.00002 0.00001 -0.00010 -0.00008 1.88597 - D1 -1.36725 -0.00008 -0.00001 0.00008 0.00007 -1.36719 - D2 0.72298 0.00002 -0.00006 0.00006 -0.00001 0.72298 - D3 2.78343 0.00001 -0.00003 -0.00023 -0.00026 2.78316 - D4 1.74533 -0.00020 -0.00000 0.00000 0.00000 1.74533 - D5 -2.44762 -0.00011 -0.00005 -0.00002 -0.00007 -2.44770 - D6 -0.38718 -0.00012 -0.00002 -0.00031 -0.00033 -0.38751 - D7 -3.10729 0.00005 0.00001 -0.00045 -0.00044 -3.10773 - D8 0.00618 -0.00007 0.00002 -0.00053 -0.00051 0.00567 - D9 1.02288 0.00003 -0.00001 -0.00003 -0.00004 1.02284 - D10 3.11330 0.00003 -0.00002 0.00010 0.00007 3.11337 - D11 -1.08185 0.00003 -0.00002 0.00013 0.00011 -1.08174 - D12 -1.04022 -0.00002 0.00004 -0.00000 0.00004 -1.04018 - D13 1.05020 -0.00001 0.00002 0.00012 0.00014 1.05034 - D14 3.13824 -0.00001 0.00003 0.00015 0.00018 3.13842 - D15 -3.13741 -0.00002 0.00001 0.00019 0.00020 -3.13721 - D16 -1.04699 -0.00001 -0.00000 0.00031 0.00031 -1.04668 - D17 1.04104 -0.00001 0.00001 0.00034 0.00035 1.04139 - Item Value Threshold Converged? - Maximum Force 0.000058 0.000450 YES - RMS Force 0.000015 0.000300 YES - Maximum Displacement 0.000437 0.001800 YES - RMS Displacement 0.000132 0.001200 YES - Predicted change in Energy=-2.609348D-08 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5072 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1885 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.3311 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5344 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0829 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0821 -DE/DX = 0.0001 ! - ! R7 R(3,8) 1.0835 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.084 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0848 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9526 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 124.8952 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 112.8583 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 122.225 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 110.5236 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 107.2932 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 109.661 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 109.8558 -DE/DX = 0.0001 ! - ! A8 A(3,2,7) 110.5965 -DE/DX = -0.0001 ! - ! A9 A(6,2,7) 108.8361 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 110.6628 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.0861 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.1334 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.3709 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.4776 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.0202 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.0627 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) -78.3379 -DE/DX = -0.0001 ! - ! D2 D(4,1,2,6) 41.4238 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) 159.4786 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) 99.9999 -DE/DX = -0.0002 ! - ! D5 D(5,1,2,6) -140.2384 -DE/DX = -0.0001 ! - ! D6 D(5,1,2,7) -22.1835 -DE/DX = -0.0001 ! - ! D7 D(2,1,5,11) -178.0346 -DE/DX = 0.0001 ! - ! D8 D(4,1,5,11) 0.3539 -DE/DX = -0.0001 ! - ! D9 D(1,2,3,8) 58.6067 -DE/DX = 0.0 ! - ! D10 D(1,2,3,9) 178.3789 -DE/DX = 0.0 ! - ! D11 D(1,2,3,10) -61.9853 -DE/DX = 0.0 ! - ! D12 D(6,2,3,8) -59.6003 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 60.1719 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 179.8077 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) -179.7606 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -59.9884 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 59.6474 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02822860 RMS(Int)= 0.02005402 - Iteration 2 RMS(Cart)= 0.00068466 RMS(Int)= 0.02004851 - Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.02004851 - Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.02004851 - Iteration 1 RMS(Cart)= 0.01592292 RMS(Int)= 0.01137875 - Iteration 2 RMS(Cart)= 0.00900976 RMS(Int)= 0.01269890 - Iteration 3 RMS(Cart)= 0.00510547 RMS(Int)= 0.01440757 - Iteration 4 RMS(Cart)= 0.00289579 RMS(Int)= 0.01558805 - Iteration 5 RMS(Cart)= 0.00164340 RMS(Int)= 0.01631049 - Iteration 6 RMS(Cart)= 0.00093297 RMS(Int)= 0.01673519 - Iteration 7 RMS(Cart)= 0.00052975 RMS(Int)= 0.01698065 - Iteration 8 RMS(Cart)= 0.00030083 RMS(Int)= 0.01712137 - Iteration 9 RMS(Cart)= 0.00017085 RMS(Int)= 0.01720170 - Iteration 10 RMS(Cart)= 0.00009703 RMS(Int)= 0.01724746 - Iteration 11 RMS(Cart)= 0.00005511 RMS(Int)= 0.01727349 - Iteration 12 RMS(Cart)= 0.00003130 RMS(Int)= 0.01728829 - Iteration 13 RMS(Cart)= 0.00001778 RMS(Int)= 0.01729669 - Iteration 14 RMS(Cart)= 0.00001010 RMS(Int)= 0.01730147 - Iteration 15 RMS(Cart)= 0.00000573 RMS(Int)= 0.01730418 - Iteration 16 RMS(Cart)= 0.00000326 RMS(Int)= 0.01730573 - Iteration 17 RMS(Cart)= 0.00000185 RMS(Int)= 0.01730660 - Iteration 18 RMS(Cart)= 0.00000105 RMS(Int)= 0.01730710 - Iteration 19 RMS(Cart)= 0.00000060 RMS(Int)= 0.01730738 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.045416 0.159506 -0.057019 - 2 6 0 -1.440934 -0.030918 0.105537 - 3 6 0 -2.193276 1.244195 -0.297946 - 4 8 0 0.618724 0.180822 -1.097904 - 5 8 0 0.688929 0.216866 1.107549 - 6 1 0 -1.748203 -0.791250 -0.601765 - 7 1 0 -1.652234 -0.378853 1.108269 - 8 1 0 -1.951950 1.524542 -1.316387 - 9 1 0 -3.263082 1.081818 -0.232777 - 10 1 0 -1.938989 2.071827 0.355858 - 11 1 0 1.618097 0.323144 0.926586 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507290 0.000000 - 3 C 2.499267 1.534513 0.000000 - 4 O 1.188519 2.394848 3.110954 0.000000 - 5 O 1.331772 2.366800 3.367184 2.206864 0.000000 - 6 H 2.101846 1.082957 2.105572 2.606419 3.142876 - 7 H 2.128319 1.082210 2.214600 3.215227 2.415767 - 8 H 2.727417 2.168516 1.083538 2.908897 3.815721 - 9 H 3.439144 2.161680 1.084020 4.077826 4.261808 - 10 H 2.786629 2.175375 1.084940 3.497316 3.303312 - 11 H 1.862144 3.187029 4.107843 2.262203 0.952573 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.761675 0.000000 - 8 H 2.432096 3.097047 0.000000 - 9 H 2.437087 2.554759 1.757636 0.000000 - 10 H 3.025004 2.579571 1.759571 1.754946 0.000000 - 11 H 3.861309 3.349758 4.384007 5.074015 4.004558 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.573039 -0.109815 -0.084753 - 2 6 0 0.776726 0.298679 -0.616908 - 3 6 0 1.875246 -0.013278 0.408112 - 4 8 0 -0.958900 -1.230512 0.003150 - 5 8 0 -1.350219 0.931905 0.205812 - 6 1 0 0.987932 -0.326664 -1.475473 - 7 1 0 0.740634 1.332097 -0.936163 - 8 1 0 1.868139 -1.065134 0.668119 - 9 1 0 2.848263 0.230356 -0.002961 - 10 1 0 1.739582 0.566010 1.315370 - 11 1 0 -2.185200 0.598666 0.520701 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.0338580 3.8655389 3.1400151 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.6950430669 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.66D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.998873 -0.044621 -0.001561 -0.016096 Ang= -5.44 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522970. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.842989147 A.U. after 12 cycles - NFock= 12 Conv=0.64D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.002630454 -0.017110083 0.000965054 - 2 6 -0.001118894 0.002955862 -0.010684158 - 3 6 -0.001053667 0.002576938 0.008278287 - 4 8 -0.000642129 0.006629622 -0.000323875 - 5 8 -0.000702991 0.004916647 -0.000464287 - 6 1 0.004134867 -0.004927496 0.002295473 - 7 1 -0.003121554 0.004825851 -0.000112130 - 8 1 0.000788273 -0.001156357 0.000487412 - 9 1 -0.000076209 0.000296340 0.000024567 - 10 1 -0.000835027 0.001170716 -0.000437497 - 11 1 -0.000003124 -0.000178040 -0.000028846 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.017110083 RMS 0.004453984 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007236791 RMS 0.002483382 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 12 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00292 0.02138 0.02336 0.05030 0.05423 - Eigenvalues --- 0.06326 0.06689 0.09895 0.13288 0.15899 - Eigenvalues --- 0.16737 0.17380 0.18640 0.22405 0.27348 - Eigenvalues --- 0.30460 0.37145 0.39745 0.44526 0.46046 - Eigenvalues --- 0.46697 0.47755 0.51821 0.53126 0.57142 - Eigenvalues --- 1.121091000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.65417311D-03 EMin= 2.91890343D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03490224 RMS(Int)= 0.00141935 - Iteration 2 RMS(Cart)= 0.00132175 RMS(Int)= 0.00044063 - Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00044062 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044062 - Iteration 1 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000259 - Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000290 - Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000328 - Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000355 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84837 0.00052 0.00000 0.00159 0.00159 2.84996 - R2 2.24598 0.00009 0.00000 0.00016 0.00016 2.24614 - R3 2.51668 -0.00057 0.00000 -0.00228 -0.00228 2.51441 - R4 2.89981 0.00078 0.00000 -0.00280 -0.00280 2.89700 - R5 2.04649 0.00079 0.00000 0.00181 0.00181 2.04830 - R6 2.04508 -0.00105 0.00000 -0.00006 -0.00006 2.04502 - R7 2.04759 -0.00058 0.00000 -0.00095 -0.00095 2.04664 - R8 2.04850 0.00003 0.00000 0.00013 0.00013 2.04863 - R9 2.05024 0.00043 0.00000 0.00091 0.00091 2.05115 - R10 1.80010 -0.00002 0.00000 -0.00060 -0.00060 1.79950 - A1 2.18021 0.00015 0.00000 -0.00399 -0.00521 2.17500 - A2 1.96885 0.00032 0.00000 0.00738 0.00615 1.97500 - A3 2.13173 -0.00008 0.00000 0.00255 0.00133 2.13305 - A4 1.92851 0.00263 0.00000 0.00340 0.00276 1.93127 - A5 1.87345 -0.00418 0.00000 -0.00674 -0.00754 1.86590 - A6 1.91036 0.00237 0.00000 0.00967 0.00902 1.91938 - A7 1.84686 0.00658 0.00000 0.06246 0.06269 1.90955 - A8 1.99880 -0.00724 0.00000 -0.05845 -0.05816 1.94065 - A9 1.90079 -0.00005 0.00000 -0.00648 -0.00558 1.89520 - A10 1.93151 -0.00246 0.00000 -0.00169 -0.00169 1.92982 - A11 1.92152 0.00041 0.00000 0.00139 0.00139 1.92290 - A12 1.93962 0.00242 0.00000 0.00106 0.00106 1.94068 - A13 1.89132 0.00066 0.00000 0.00211 0.00211 1.89343 - A14 1.89319 -0.00004 0.00000 -0.00148 -0.00148 1.89171 - A15 1.88530 -0.00099 0.00000 -0.00138 -0.00138 1.88392 - A16 1.88600 -0.00005 0.00000 -0.00107 -0.00107 1.88493 - D1 -1.29509 -0.00105 0.00000 0.09062 0.09053 -1.20456 - D2 0.71087 0.00579 0.00000 0.16275 0.16261 0.87348 - D3 2.77132 0.00464 0.00000 0.15646 0.15652 2.92784 - D4 1.91986 -0.00692 0.00000 0.00000 0.00000 1.91986 - D5 -2.35737 -0.00008 0.00000 0.07213 0.07209 -2.28528 - D6 -0.29692 -0.00123 0.00000 0.06584 0.06600 -0.23092 - D7 3.12585 0.00270 0.00000 0.03271 0.03286 -3.12448 - D8 0.05529 -0.00300 0.00000 -0.05472 -0.05487 0.00042 - D9 0.99494 0.00019 0.00000 0.01436 0.01440 1.00934 - D10 3.08537 -0.00029 0.00000 0.01680 0.01684 3.10221 - D11 -1.10970 0.00029 0.00000 0.01666 0.01670 -1.09300 - D12 -1.02768 0.00018 0.00000 -0.01394 -0.01443 -1.04211 - D13 1.06275 -0.00031 0.00000 -0.01150 -0.01199 1.05076 - D14 -3.13233 0.00027 0.00000 -0.01164 -0.01213 3.13873 - D15 -3.12140 -0.00003 0.00000 -0.01446 -0.01401 -3.13542 - D16 -1.03097 -0.00051 0.00000 -0.01202 -0.01157 -1.04254 - D17 1.05714 0.00007 0.00000 -0.01216 -0.01171 1.04543 - Item Value Threshold Converged? - Maximum Force 0.005296 0.000450 NO - RMS Force 0.001918 0.000300 NO - Maximum Displacement 0.143457 0.001800 NO - RMS Displacement 0.034986 0.001200 NO - Predicted change in Energy=-1.435824D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.045470 0.142277 -0.059068 - 2 6 0 -1.443892 -0.039811 0.092953 - 3 6 0 -2.188286 1.241001 -0.301479 - 4 8 0 0.609063 0.256736 -1.099281 - 5 8 0 0.688920 0.185116 1.104782 - 6 1 0 -1.732821 -0.844159 -0.573694 - 7 1 0 -1.678851 -0.331955 1.108117 - 8 1 0 -1.950863 1.520642 -1.320498 - 9 1 0 -3.259102 1.088977 -0.227364 - 10 1 0 -1.921827 2.066461 0.351018 - 11 1 0 1.614690 0.316416 0.924513 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508133 0.000000 - 3 C 2.501124 1.533029 0.000000 - 4 O 1.188604 2.392486 3.070900 0.000000 - 5 O 1.330568 2.371346 3.372059 2.206672 0.000000 - 6 H 2.097668 1.083916 2.151613 2.640574 3.121141 - 7 H 2.135532 1.082179 2.172711 3.233220 2.423575 - 8 H 2.734308 2.165613 1.083037 2.863497 3.825451 - 9 H 3.441622 2.161423 1.084090 4.051612 4.263620 - 10 H 2.782250 2.175179 1.085421 3.432765 3.305091 - 11 H 1.860164 3.189564 4.101286 2.260661 0.952254 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758908 0.000000 - 8 H 2.489486 3.066639 0.000000 - 9 H 2.487266 2.509930 1.758626 0.000000 - 10 H 3.059825 2.526784 1.758615 1.754510 0.000000 - 11 H 3.846738 3.361772 4.382169 5.067299 3.987294 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.578764 -0.105469 -0.113986 - 2 6 0 0.776775 0.334086 -0.607718 - 3 6 0 1.865910 -0.027773 0.408658 - 4 8 0 -0.925243 -1.237751 -0.010682 - 5 8 0 -1.367484 0.911347 0.224269 - 6 1 0 0.960654 -0.194204 -1.536143 - 7 1 0 0.769239 1.396921 -0.811273 - 8 1 0 1.868625 -1.093734 0.600203 - 9 1 0 2.840880 0.255678 0.028737 - 10 1 0 1.710947 0.488945 1.350532 - 11 1 0 -2.192063 0.552563 0.537525 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.0253407 3.8852855 3.1541887 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.8166501726 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.59D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999817 -0.018548 0.000966 -0.004634 Ang= -2.19 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522984. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844403144 A.U. after 12 cycles - NFock= 12 Conv=0.74D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000014651 -0.000620169 0.000432409 - 2 6 0.000020688 -0.000186919 -0.000960925 - 3 6 -0.000144839 0.000610894 0.000624457 - 4 8 0.000074102 0.000311875 -0.000042191 - 5 8 -0.000522089 -0.000052559 -0.000085334 - 6 1 -0.000000485 -0.000351628 0.000379123 - 7 1 0.000171312 0.000492943 -0.000185348 - 8 1 -0.000010011 -0.000045675 0.000003038 - 9 1 0.000045786 -0.000072015 -0.000029314 - 10 1 -0.000077544 -0.000190384 -0.000132258 - 11 1 0.000428428 0.000103637 -0.000003655 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000960925 RMS 0.000327538 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000431495 RMS 0.000192719 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 12 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.41D-03 DEPred=-1.44D-03 R= 9.85D-01 - TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 2.7941D+00 8.5964D-01 - Trust test= 9.85D-01 RLast= 2.87D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00292 0.02141 0.02364 0.05122 0.05393 - Eigenvalues --- 0.06333 0.06675 0.09888 0.13288 0.15905 - Eigenvalues --- 0.16743 0.17413 0.18602 0.22415 0.27260 - Eigenvalues --- 0.30478 0.37154 0.39738 0.44541 0.46047 - Eigenvalues --- 0.46705 0.47762 0.51801 0.53089 0.57155 - Eigenvalues --- 1.121101000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.15948834D-05 EMin= 2.91889349D-03 - Quartic linear search produced a step of 0.06785. - Iteration 1 RMS(Cart)= 0.00383297 RMS(Int)= 0.00003725 - Iteration 2 RMS(Cart)= 0.00001570 RMS(Int)= 0.00003401 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003401 - Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000041 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84996 -0.00007 0.00011 -0.00029 -0.00018 2.84978 - R2 2.24614 0.00010 0.00001 0.00001 0.00002 2.24616 - R3 2.51441 -0.00012 -0.00015 -0.00031 -0.00047 2.51394 - R4 2.89700 0.00022 -0.00019 0.00070 0.00051 2.89751 - R5 2.04830 0.00003 0.00012 -0.00023 -0.00010 2.04820 - R6 2.04502 -0.00034 -0.00000 -0.00032 -0.00032 2.04470 - R7 2.04664 -0.00002 -0.00006 0.00007 0.00000 2.04664 - R8 2.04863 -0.00004 0.00001 0.00001 0.00002 2.04865 - R9 2.05115 -0.00024 0.00006 -0.00077 -0.00071 2.05044 - R10 1.79950 0.00043 -0.00004 0.00081 0.00077 1.80027 - A1 2.17500 0.00018 -0.00035 0.00107 0.00063 2.17563 - A2 1.97500 -0.00020 0.00042 -0.00125 -0.00092 1.97408 - A3 2.13305 0.00002 0.00009 0.00022 0.00023 2.13328 - A4 1.93127 0.00039 0.00019 0.00151 0.00163 1.93290 - A5 1.86590 -0.00006 -0.00051 0.00377 0.00319 1.86909 - A6 1.91938 -0.00023 0.00061 -0.00454 -0.00398 1.91540 - A7 1.90955 0.00028 0.00425 0.00167 0.00593 1.91548 - A8 1.94065 -0.00039 -0.00395 -0.00194 -0.00587 1.93478 - A9 1.89520 0.00002 -0.00038 -0.00024 -0.00054 1.89466 - A10 1.92982 -0.00003 -0.00011 0.00112 0.00100 1.93082 - A11 1.92290 -0.00010 0.00009 -0.00118 -0.00108 1.92182 - A12 1.94068 0.00004 0.00007 -0.00089 -0.00082 1.93986 - A13 1.89343 0.00003 0.00014 -0.00028 -0.00014 1.89329 - A14 1.89171 0.00003 -0.00010 0.00067 0.00057 1.89229 - A15 1.88392 0.00004 -0.00009 0.00059 0.00049 1.88441 - A16 1.88493 0.00014 -0.00007 0.00087 0.00080 1.88573 - D1 -1.20456 -0.00014 0.00614 -0.00248 0.00366 -1.20090 - D2 0.87348 0.00039 0.01103 0.00265 0.01367 0.88715 - D3 2.92784 0.00025 0.01062 0.00209 0.01271 2.94055 - D4 1.91986 -0.00033 0.00000 0.00000 -0.00000 1.91986 - D5 -2.28528 0.00019 0.00489 0.00512 0.01002 -2.27527 - D6 -0.23092 0.00006 0.00448 0.00456 0.00905 -0.22187 - D7 -3.12448 0.00013 0.00223 0.00190 0.00414 -3.12033 - D8 0.00042 -0.00005 -0.00372 0.00432 0.00059 0.00101 - D9 1.00934 0.00023 0.00098 0.00133 0.00231 1.01165 - D10 3.10221 0.00018 0.00114 0.00093 0.00208 3.10429 - D11 -1.09300 0.00019 0.00113 0.00032 0.00146 -1.09154 - D12 -1.04211 -0.00010 -0.00098 -0.00520 -0.00622 -1.04833 - D13 1.05076 -0.00015 -0.00081 -0.00560 -0.00645 1.04431 - D14 3.13873 -0.00014 -0.00082 -0.00621 -0.00707 3.13166 - D15 -3.13542 -0.00007 -0.00095 -0.00477 -0.00568 -3.14110 - D16 -1.04254 -0.00011 -0.00079 -0.00516 -0.00591 -1.04846 - D17 1.04543 -0.00010 -0.00079 -0.00577 -0.00653 1.03889 - Item Value Threshold Converged? - Maximum Force 0.000431 0.000450 YES - RMS Force 0.000179 0.000300 YES - Maximum Displacement 0.013193 0.001800 NO - RMS Displacement 0.003833 0.001200 NO - Predicted change in Energy=-1.162041D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.046229 0.141160 -0.060471 - 2 6 0 -1.443326 -0.040003 0.089812 - 3 6 0 -2.188621 1.241336 -0.302245 - 4 8 0 0.611110 0.260886 -1.099403 - 5 8 0 0.687472 0.180946 1.104424 - 6 1 0 -1.733971 -0.849220 -0.570073 - 7 1 0 -1.676067 -0.324973 1.107342 - 8 1 0 -1.953463 1.522896 -1.321261 - 9 1 0 -3.259136 1.087922 -0.226500 - 10 1 0 -1.921443 2.065141 0.351427 - 11 1 0 1.613717 0.315608 0.926949 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508038 0.000000 - 3 C 2.502677 1.533298 0.000000 - 4 O 1.188615 2.392797 3.071683 0.000000 - 5 O 1.330322 2.370349 3.372693 2.206599 0.000000 - 6 H 2.099918 1.083861 2.156122 2.648005 3.119065 - 7 H 2.132456 1.082009 2.168633 3.231739 2.417081 - 8 H 2.738166 2.166569 1.083037 2.866867 3.828749 - 9 H 3.442290 2.160888 1.084101 4.052747 4.262591 - 10 H 2.782642 2.174550 1.085047 3.431337 3.305092 - 11 H 1.860766 3.189477 4.101910 2.261486 0.952660 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758382 0.000000 - 8 H 2.497878 3.064259 0.000000 - 9 H 2.489316 2.506295 1.758547 0.000000 - 10 H 3.062321 2.518782 1.758676 1.754531 0.000000 - 11 H 3.847715 3.356421 4.385974 5.066716 3.986157 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.579441 -0.105733 -0.115112 - 2 6 0 0.776505 0.334375 -0.606938 - 3 6 0 1.866740 -0.029136 0.408074 - 4 8 0 -0.925826 -1.237971 -0.010889 - 5 8 0 -1.366996 0.911230 0.224446 - 6 1 0 0.959457 -0.182585 -1.541837 - 7 1 0 0.767979 1.399298 -0.798272 - 8 1 0 1.872350 -1.095647 0.596466 - 9 1 0 2.840617 0.257744 0.027889 - 10 1 0 1.710803 0.484754 1.350903 - 11 1 0 -2.191452 0.553327 0.540257 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.0259051 3.8845222 3.1530970 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.8104944025 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.59D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 1.000000 -0.000936 -0.000123 0.000040 Ang= -0.11 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522984. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844414788 A.U. after 9 cycles - NFock= 9 Conv=0.10D-07 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000143446 0.000054489 -0.000108043 - 2 6 -0.000017878 0.000042111 0.000330845 - 3 6 -0.000053200 -0.000049604 -0.000105221 - 4 8 0.000124002 0.000079296 -0.000070051 - 5 8 0.000088446 -0.000075791 0.000090747 - 6 1 -0.000048043 0.000001756 0.000021958 - 7 1 0.000032685 -0.000005280 -0.000116400 - 8 1 0.000002307 0.000006680 -0.000007165 - 9 1 0.000043435 0.000001377 -0.000012519 - 10 1 0.000003877 -0.000027027 -0.000018823 - 11 1 -0.000032185 -0.000028007 -0.000005329 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000330845 RMS 0.000084215 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000143271 RMS 0.000054131 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 12 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.16D-05 DEPred=-1.16D-05 R= 1.00D+00 - TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 2.7941D+00 9.0959D-02 - Trust test= 1.00D+00 RLast= 3.03D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00291 0.02140 0.02282 0.05263 0.05378 - Eigenvalues --- 0.06332 0.06671 0.09897 0.13380 0.15908 - Eigenvalues --- 0.16762 0.17416 0.18723 0.22500 0.27024 - Eigenvalues --- 0.30478 0.37333 0.39730 0.44476 0.46046 - Eigenvalues --- 0.46666 0.47759 0.52039 0.52869 0.57150 - Eigenvalues --- 1.120561000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-3.26405907D-07. - DidBck=F Rises=F RFO-DIIS coefs: 1.03891 -0.03891 - Iteration 1 RMS(Cart)= 0.00033347 RMS(Int)= 0.00000027 - Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000025 - Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000023 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84978 0.00005 -0.00001 0.00014 0.00013 2.84991 - R2 2.24616 0.00013 0.00000 0.00009 0.00009 2.24625 - R3 2.51394 0.00010 -0.00002 0.00021 0.00019 2.51414 - R4 2.89751 -0.00002 0.00002 -0.00002 -0.00000 2.89751 - R5 2.04820 -0.00000 -0.00000 -0.00001 -0.00001 2.04819 - R6 2.04470 -0.00012 -0.00001 -0.00019 -0.00021 2.04449 - R7 2.04664 0.00001 0.00000 0.00002 0.00002 2.04666 - R8 2.04865 -0.00004 0.00000 -0.00009 -0.00009 2.04856 - R9 2.05044 -0.00003 -0.00003 -0.00005 -0.00007 2.05037 - R10 1.80027 -0.00003 0.00003 -0.00009 -0.00006 1.80021 - A1 2.17563 0.00012 0.00002 0.00040 0.00042 2.17605 - A2 1.97408 -0.00005 -0.00004 -0.00018 -0.00022 1.97387 - A3 2.13328 -0.00006 0.00001 -0.00023 -0.00022 2.13306 - A4 1.93290 -0.00001 0.00006 -0.00015 -0.00009 1.93281 - A5 1.86909 0.00004 0.00012 0.00024 0.00037 1.86946 - A6 1.91540 -0.00002 -0.00016 0.00009 -0.00006 1.91533 - A7 1.91548 -0.00009 0.00023 -0.00034 -0.00010 1.91538 - A8 1.93478 0.00009 -0.00023 0.00045 0.00022 1.93500 - A9 1.89466 -0.00002 -0.00002 -0.00031 -0.00033 1.89433 - A10 1.93082 0.00001 0.00004 -0.00001 0.00003 1.93085 - A11 1.92182 0.00000 -0.00004 0.00006 0.00002 1.92184 - A12 1.93986 -0.00001 -0.00003 -0.00006 -0.00010 1.93977 - A13 1.89329 -0.00000 -0.00001 -0.00001 -0.00002 1.89328 - A14 1.89229 0.00000 0.00002 -0.00007 -0.00005 1.89224 - A15 1.88441 0.00001 0.00002 0.00009 0.00011 1.88452 - A16 1.88573 -0.00002 0.00003 -0.00019 -0.00016 1.88557 - D1 -1.20090 0.00010 0.00014 0.00070 0.00084 -1.20006 - D2 0.88715 0.00001 0.00053 0.00036 0.00089 0.88804 - D3 2.94055 0.00000 0.00049 0.00018 0.00067 2.94122 - D4 1.91986 0.00014 -0.00000 0.00000 -0.00000 1.91986 - D5 -2.27527 0.00005 0.00039 -0.00034 0.00005 -2.27522 - D6 -0.22187 0.00005 0.00035 -0.00053 -0.00018 -0.22205 - D7 -3.12033 -0.00004 0.00016 -0.00077 -0.00060 -3.12094 - D8 0.00101 0.00000 0.00002 -0.00144 -0.00142 -0.00041 - D9 1.01165 -0.00002 0.00009 -0.00045 -0.00036 1.01129 - D10 3.10429 -0.00002 0.00008 -0.00043 -0.00035 3.10395 - D11 -1.09154 -0.00001 0.00006 -0.00031 -0.00026 -1.09180 - D12 -1.04833 -0.00001 -0.00024 -0.00045 -0.00069 -1.04902 - D13 1.04431 -0.00001 -0.00025 -0.00043 -0.00068 1.04363 - D14 3.13166 -0.00000 -0.00028 -0.00031 -0.00059 3.13108 - D15 -3.14110 0.00002 -0.00022 -0.00013 -0.00035 -3.14145 - D16 -1.04846 0.00002 -0.00023 -0.00011 -0.00034 -1.04880 - D17 1.03889 0.00002 -0.00025 0.00001 -0.00025 1.03865 - Item Value Threshold Converged? - Maximum Force 0.000128 0.000450 YES - RMS Force 0.000043 0.000300 YES - Maximum Displacement 0.001266 0.001800 YES - RMS Displacement 0.000333 0.001200 YES - Predicted change in Energy=-1.628765D-07 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.508 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1886 -DE/DX = 0.0001 ! - ! R3 R(1,5) 1.3303 -DE/DX = 0.0001 ! - ! R4 R(2,3) 1.5333 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0839 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.082 -DE/DX = -0.0001 ! - ! R7 R(3,8) 1.083 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0841 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.085 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9527 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 124.6544 -DE/DX = 0.0001 ! - ! A2 A(2,1,5) 113.1066 -DE/DX = -0.0001 ! - ! A3 A(4,1,5) 122.2279 -DE/DX = -0.0001 ! - ! A4 A(1,2,3) 110.7471 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 107.0909 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 109.7441 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 109.7491 -DE/DX = -0.0001 ! - ! A8 A(3,2,7) 110.8545 -DE/DX = 0.0001 ! - ! A9 A(6,2,7) 108.556 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 110.6277 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.1121 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.1459 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.4777 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.42 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 107.9688 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.0444 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) -68.8065 -DE/DX = 0.0001 ! - ! D2 D(4,1,2,6) 50.83 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) 168.4811 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) 110.0001 -DE/DX = 0.0001 ! - ! D5 D(5,1,2,6) -130.3633 -DE/DX = 0.0001 ! - ! D6 D(5,1,2,7) -12.7123 -DE/DX = 0.0 ! - ! D7 D(2,1,5,11) -178.782 -DE/DX = 0.0 ! - ! D8 D(4,1,5,11) 0.0576 -DE/DX = 0.0 ! - ! D9 D(1,2,3,8) 57.9634 -DE/DX = 0.0 ! - ! D10 D(1,2,3,9) 177.8629 -DE/DX = 0.0 ! - ! D11 D(1,2,3,10) -62.5406 -DE/DX = 0.0 ! - ! D12 D(6,2,3,8) -60.0649 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 59.8346 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 179.4312 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) -179.9717 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -60.0723 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 59.5243 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02813863 RMS(Int)= 0.02005875 - Iteration 2 RMS(Cart)= 0.00070883 RMS(Int)= 0.02005322 - Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.02005322 - Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.02005322 - Iteration 1 RMS(Cart)= 0.01587020 RMS(Int)= 0.01138769 - Iteration 2 RMS(Cart)= 0.00898218 RMS(Int)= 0.01270871 - Iteration 3 RMS(Cart)= 0.00509204 RMS(Int)= 0.01441957 - Iteration 4 RMS(Cart)= 0.00288964 RMS(Int)= 0.01560232 - Iteration 5 RMS(Cart)= 0.00164080 RMS(Int)= 0.01632661 - Iteration 6 RMS(Cart)= 0.00093202 RMS(Int)= 0.01675266 - Iteration 7 RMS(Cart)= 0.00052952 RMS(Int)= 0.01699905 - Iteration 8 RMS(Cart)= 0.00030087 RMS(Int)= 0.01714038 - Iteration 9 RMS(Cart)= 0.00017097 RMS(Int)= 0.01722112 - Iteration 10 RMS(Cart)= 0.00009716 RMS(Int)= 0.01726713 - Iteration 11 RMS(Cart)= 0.00005521 RMS(Int)= 0.01729332 - Iteration 12 RMS(Cart)= 0.00003138 RMS(Int)= 0.01730821 - Iteration 13 RMS(Cart)= 0.00001783 RMS(Int)= 0.01731668 - Iteration 14 RMS(Cart)= 0.00001013 RMS(Int)= 0.01732150 - Iteration 15 RMS(Cart)= 0.00000576 RMS(Int)= 0.01732424 - Iteration 16 RMS(Cart)= 0.00000327 RMS(Int)= 0.01732579 - Iteration 17 RMS(Cart)= 0.00000186 RMS(Int)= 0.01732667 - Iteration 18 RMS(Cart)= 0.00000106 RMS(Int)= 0.01732718 - Iteration 19 RMS(Cart)= 0.00000060 RMS(Int)= 0.01732746 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.049034 0.197460 -0.038357 - 2 6 0 -1.435585 -0.006116 0.131727 - 3 6 0 -2.209164 1.237430 -0.322931 - 4 8 0 0.596656 0.344046 -1.083168 - 5 8 0 0.722293 0.101020 1.105862 - 6 1 0 -1.729377 -0.798808 -0.546598 - 7 1 0 -1.643244 -0.323664 1.144988 - 8 1 0 -1.963814 1.485784 -1.348224 - 9 1 0 -3.276185 1.056717 -0.259218 - 10 1 0 -1.976549 2.093315 0.302259 - 11 1 0 1.648433 0.214517 0.913661 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508133 0.000000 - 3 C 2.502395 1.533475 0.000000 - 4 O 1.188701 2.393447 3.041172 0.000000 - 5 O 1.331095 2.369991 3.453451 2.206060 0.000000 - 6 H 2.100858 1.083881 2.103922 2.646593 3.090469 - 7 H 2.129713 1.081970 2.216319 3.229191 2.403675 - 8 H 2.725269 2.166806 1.083098 2.815995 3.892979 - 9 H 3.441538 2.161078 1.084089 4.023145 4.331815 - 10 H 2.795223 2.174703 1.085132 3.405985 3.449458 - 11 H 1.861372 3.189243 4.178106 2.260606 0.952658 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.759161 0.000000 - 8 H 2.432473 3.097253 0.000000 - 9 H 2.432729 2.558074 1.758508 0.000000 - 10 H 3.024239 2.581293 1.758792 1.754664 0.000000 - 11 H 3.816908 3.343395 4.447536 5.131940 4.128461 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.568935 -0.102419 -0.077923 - 2 6 0 0.760653 0.437192 -0.542124 - 3 6 0 1.891758 -0.046243 0.373538 - 4 8 0 -0.864791 -1.253641 -0.065045 - 5 8 0 -1.439079 0.855173 0.234618 - 6 1 0 0.961841 -0.000313 -1.513160 - 7 1 0 0.695799 1.511428 -0.653795 - 8 1 0 1.905473 -1.128053 0.424541 - 9 1 0 2.849193 0.291857 -0.006272 - 10 1 0 1.774236 0.342983 1.379621 - 11 1 0 -2.256437 0.438662 0.491529 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.2670516 3.8505988 3.0964466 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.6737229310 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.53D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999289 -0.034982 -0.000948 -0.014042 Ang= -4.32 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522869. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843133245 A.U. after 12 cycles - NFock= 12 Conv=0.50D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.002354640 -0.016557736 -0.001437898 - 2 6 -0.000847577 0.002876410 -0.009531275 - 3 6 -0.001129554 0.002809031 0.008002135 - 4 8 -0.000538230 0.006563251 0.000438635 - 5 8 -0.000746637 0.004510141 0.000294393 - 6 1 0.004389363 -0.004876720 0.002545268 - 7 1 -0.003313501 0.004667993 -0.000253938 - 8 1 0.000799998 -0.001111431 0.000551316 - 9 1 -0.000071454 0.000252934 -0.000014072 - 10 1 -0.000844282 0.001064596 -0.000539558 - 11 1 -0.000052765 -0.000198469 -0.000055008 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.016557736 RMS 0.004285793 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007169780 RMS 0.002448331 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 13 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00291 0.02145 0.02282 0.05223 0.05414 - Eigenvalues --- 0.06328 0.06675 0.09905 0.13404 0.15896 - Eigenvalues --- 0.16761 0.17396 0.18730 0.22428 0.27054 - Eigenvalues --- 0.30454 0.37308 0.39725 0.44471 0.46045 - Eigenvalues --- 0.46642 0.47752 0.52039 0.52873 0.57149 - Eigenvalues --- 1.120541000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.64683727D-03 EMin= 2.90995455D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03474862 RMS(Int)= 0.00140612 - Iteration 2 RMS(Cart)= 0.00128476 RMS(Int)= 0.00044287 - Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00044287 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044287 - Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000107 - Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000119 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84996 0.00032 0.00000 0.00206 0.00206 2.85202 - R2 2.24632 0.00018 0.00000 0.00066 0.00066 2.24698 - R3 2.51541 -0.00051 0.00000 -0.00081 -0.00081 2.51460 - R4 2.89785 0.00070 0.00000 -0.00281 -0.00281 2.89504 - R5 2.04824 0.00078 0.00000 0.00201 0.00201 2.05025 - R6 2.04463 -0.00097 0.00000 -0.00190 -0.00190 2.04273 - R7 2.04676 -0.00060 0.00000 -0.00088 -0.00088 2.04588 - R8 2.04863 0.00003 0.00000 -0.00052 -0.00052 2.04811 - R9 2.05060 0.00035 0.00000 -0.00036 -0.00036 2.05024 - R10 1.80026 -0.00006 0.00000 -0.00040 -0.00040 1.79986 - A1 2.17642 0.00036 0.00000 0.00101 -0.00018 2.17625 - A2 1.97271 -0.00006 0.00000 0.00388 0.00269 1.97540 - A3 2.13114 0.00010 0.00000 0.00156 0.00037 2.13150 - A4 1.93231 0.00273 0.00000 0.00619 0.00550 1.93782 - A5 1.87022 -0.00439 0.00000 -0.00540 -0.00637 1.86385 - A6 1.91152 0.00245 0.00000 0.00650 0.00591 1.91743 - A7 1.84500 0.00658 0.00000 0.06328 0.06342 1.90843 - A8 2.00297 -0.00717 0.00000 -0.05717 -0.05686 1.94611 - A9 1.89592 -0.00010 0.00000 -0.00915 -0.00825 1.88766 - A10 1.93086 -0.00244 0.00000 -0.00119 -0.00119 1.92967 - A11 1.92188 0.00037 0.00000 0.00041 0.00041 1.92228 - A12 1.93977 0.00240 0.00000 0.00033 0.00033 1.94010 - A13 1.89317 0.00067 0.00000 0.00165 0.00165 1.89482 - A14 1.89228 -0.00005 0.00000 -0.00125 -0.00125 1.89103 - A15 1.88453 -0.00095 0.00000 0.00010 0.00010 1.88463 - A16 1.88563 -0.00008 0.00000 -0.00131 -0.00131 1.88432 - D1 -1.12791 -0.00095 0.00000 0.08939 0.08937 -1.03854 - D2 0.87601 0.00581 0.00000 0.16464 0.16455 1.04055 - D3 2.92946 0.00452 0.00000 0.15421 0.15431 3.08377 - D4 2.09439 -0.00652 0.00000 0.00000 -0.00000 2.09439 - D5 -2.18487 0.00023 0.00000 0.07525 0.07517 -2.10970 - D6 -0.13141 -0.00105 0.00000 0.06482 0.06494 -0.06648 - D7 3.11255 0.00254 0.00000 0.02816 0.02817 3.14072 - D8 0.04929 -0.00288 0.00000 -0.05856 -0.05857 -0.00928 - D9 0.98313 0.00006 0.00000 0.01368 0.01378 0.99692 - D10 3.07569 -0.00043 0.00000 0.01524 0.01534 3.09103 - D11 -1.12002 0.00017 0.00000 0.01584 0.01594 -1.10408 - D12 -1.03655 0.00024 0.00000 -0.01815 -0.01868 -1.05523 - D13 1.05601 -0.00026 0.00000 -0.01660 -0.01713 1.03888 - D14 -3.13970 0.00034 0.00000 -0.01599 -0.01653 3.12696 - D15 -3.12537 0.00003 0.00000 -0.01693 -0.01650 3.14132 - D16 -1.03281 -0.00047 0.00000 -0.01538 -0.01494 -1.04775 - D17 1.05467 0.00013 0.00000 -0.01477 -0.01434 1.04032 - Item Value Threshold Converged? - Maximum Force 0.005346 0.000450 NO - RMS Force 0.001948 0.000300 NO - Maximum Displacement 0.140926 0.001800 NO - RMS Displacement 0.034776 0.001200 NO - Predicted change in Energy=-1.434024D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.050272 0.180628 -0.044695 - 2 6 0 -1.437610 -0.013423 0.117484 - 3 6 0 -2.206469 1.234970 -0.326771 - 4 8 0 0.593324 0.418621 -1.075374 - 5 8 0 0.720801 0.069463 1.099293 - 6 1 0 -1.715263 -0.850385 -0.514587 - 7 1 0 -1.664386 -0.274931 1.141529 - 8 1 0 -1.968096 1.483114 -1.353270 - 9 1 0 -3.273805 1.061967 -0.252511 - 10 1 0 -1.961327 2.088394 0.296666 - 11 1 0 1.645059 0.203283 0.912235 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.509222 0.000000 - 3 C 2.506807 1.531989 0.000000 - 4 O 1.189052 2.394632 3.010925 0.000000 - 5 O 1.330667 2.372669 3.458464 2.206204 0.000000 - 6 H 2.097833 1.084947 2.150643 2.693405 3.063517 - 7 H 2.134178 1.080964 2.174755 3.239278 2.410292 - 8 H 2.735442 2.164290 1.082635 2.787694 3.904310 - 9 H 3.445205 2.159855 1.083814 4.005707 4.332357 - 10 H 2.793319 2.173481 1.084942 3.346174 3.451681 - 11 H 1.859993 3.190837 4.175378 2.259006 0.952445 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.753983 0.000000 - 8 H 2.492495 3.067080 0.000000 - 9 H 2.480893 2.514134 1.758952 0.000000 - 10 H 3.058611 2.527305 1.757470 1.754351 0.000000 - 11 H 3.799711 3.351670 4.452569 5.127300 4.115652 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.574674 -0.098967 -0.105608 - 2 6 0 0.760299 0.464410 -0.527750 - 3 6 0 1.886538 -0.059909 0.368726 - 4 8 0 -0.840466 -1.257467 -0.072831 - 5 8 0 -1.451010 0.838349 0.246742 - 6 1 0 0.930574 0.136244 -1.547761 - 7 1 0 0.720905 1.544647 -0.523606 - 8 1 0 1.912009 -1.142138 0.353569 - 9 1 0 2.843466 0.312664 0.022127 - 10 1 0 1.752884 0.264223 1.395456 - 11 1 0 -2.261003 0.404097 0.496717 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.2705817 3.8645139 3.1015269 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7296610311 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.49D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999865 -0.016077 0.000508 -0.003203 Ang= -1.88 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522869. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844541909 A.U. after 12 cycles - NFock= 12 Conv=0.74D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000536379 0.000249519 0.000265590 - 2 6 0.000362693 0.000104085 -0.001619914 - 3 6 0.000118596 -0.000008531 0.000321216 - 4 8 -0.000580320 -0.000023796 0.000503638 - 5 8 -0.000570468 -0.000550854 -0.000466088 - 6 1 0.000204730 -0.000410336 0.000338427 - 7 1 -0.000064853 0.000414815 0.000558742 - 8 1 0.000013550 -0.000021574 0.000022055 - 9 1 -0.000207753 -0.000006576 0.000013760 - 10 1 -0.000064588 0.000124533 0.000016074 - 11 1 0.000252033 0.000128715 0.000046500 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001619914 RMS 0.000415657 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000706358 RMS 0.000248486 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 13 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.41D-03 DEPred=-1.43D-03 R= 9.82D-01 - TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 2.7941D+00 8.6288D-01 - Trust test= 9.82D-01 RLast= 2.88D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00291 0.02172 0.02312 0.05358 0.05370 - Eigenvalues --- 0.06336 0.06668 0.09897 0.13211 0.15906 - Eigenvalues --- 0.16769 0.17430 0.18551 0.22403 0.27038 - Eigenvalues --- 0.30478 0.37312 0.39735 0.44474 0.46050 - Eigenvalues --- 0.46697 0.47756 0.52008 0.52911 0.57150 - Eigenvalues --- 1.121041000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.51572522D-05 EMin= 2.91149404D-03 - Quartic linear search produced a step of 0.07080. - Iteration 1 RMS(Cart)= 0.00395246 RMS(Int)= 0.00004032 - Iteration 2 RMS(Cart)= 0.00001712 RMS(Int)= 0.00003674 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003674 - Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000038 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85202 -0.00042 0.00015 -0.00107 -0.00092 2.85109 - R2 2.24698 -0.00071 0.00005 -0.00062 -0.00057 2.24641 - R3 2.51460 -0.00049 -0.00006 -0.00090 -0.00096 2.51364 - R4 2.89504 0.00003 -0.00020 -0.00020 -0.00040 2.89464 - R5 2.05025 0.00007 0.00014 -0.00014 0.00000 2.05026 - R6 2.04273 0.00044 -0.00013 0.00119 0.00106 2.04378 - R7 2.04588 -0.00002 -0.00006 0.00005 -0.00002 2.04587 - R8 2.04811 0.00021 -0.00004 0.00054 0.00050 2.04861 - R9 2.05024 0.00009 -0.00003 0.00009 0.00007 2.05031 - R10 1.79986 0.00025 -0.00003 0.00044 0.00041 1.80027 - A1 2.17625 -0.00025 -0.00001 -0.00042 -0.00052 2.17573 - A2 1.97540 -0.00013 0.00019 -0.00070 -0.00059 1.97481 - A3 2.13150 0.00038 0.00003 0.00116 0.00110 2.13260 - A4 1.93782 0.00046 0.00039 0.00229 0.00261 1.94042 - A5 1.86385 -0.00024 -0.00045 0.00230 0.00175 1.86560 - A6 1.91743 -0.00017 0.00042 -0.00425 -0.00388 1.91355 - A7 1.90843 0.00029 0.00449 0.00267 0.00715 1.91558 - A8 1.94611 -0.00040 -0.00403 -0.00293 -0.00693 1.93918 - A9 1.88766 0.00007 -0.00058 0.00015 -0.00035 1.88731 - A10 1.92967 -0.00006 -0.00008 0.00112 0.00103 1.93070 - A11 1.92228 0.00001 0.00003 -0.00031 -0.00028 1.92200 - A12 1.94010 0.00015 0.00002 -0.00028 -0.00026 1.93984 - A13 1.89482 0.00001 0.00012 -0.00027 -0.00016 1.89466 - A14 1.89103 -0.00003 -0.00009 0.00006 -0.00003 1.89101 - A15 1.88463 -0.00008 0.00001 -0.00034 -0.00034 1.88429 - A16 1.88432 0.00015 -0.00009 0.00134 0.00124 1.88556 - D1 -1.03854 -0.00012 0.00633 -0.00458 0.00174 -1.03680 - D2 1.04055 0.00033 0.01165 0.00132 0.01296 1.05352 - D3 3.08377 0.00019 0.01092 0.00056 0.01149 3.09527 - D4 2.09439 0.00004 -0.00000 0.00000 0.00000 2.09439 - D5 -2.10970 0.00049 0.00532 0.00590 0.01122 -2.09848 - D6 -0.06648 0.00035 0.00460 0.00514 0.00975 -0.05673 - D7 3.14072 0.00001 0.00199 0.00332 0.00532 -3.13715 - D8 -0.00928 0.00017 -0.00415 0.00776 0.00361 -0.00567 - D9 0.99692 0.00012 0.00098 0.00193 0.00292 0.99984 - D10 3.09103 0.00009 0.00109 0.00211 0.00321 3.09424 - D11 -1.10408 0.00010 0.00113 0.00130 0.00244 -1.10164 - D12 -1.05523 -0.00004 -0.00132 -0.00390 -0.00527 -1.06050 - D13 1.03888 -0.00006 -0.00121 -0.00372 -0.00498 1.03390 - D14 3.12696 -0.00005 -0.00117 -0.00453 -0.00575 3.12120 - D15 3.14132 -0.00006 -0.00117 -0.00399 -0.00512 3.13620 - D16 -1.04775 -0.00008 -0.00106 -0.00381 -0.00483 -1.05259 - D17 1.04032 -0.00007 -0.00102 -0.00462 -0.00560 1.03472 - Item Value Threshold Converged? - Maximum Force 0.000706 0.000450 NO - RMS Force 0.000251 0.000300 YES - Maximum Displacement 0.014024 0.001800 NO - RMS Displacement 0.003952 0.001200 NO - Predicted change in Energy=-1.370780D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.051210 0.179684 -0.046079 - 2 6 0 -1.436584 -0.013259 0.113648 - 3 6 0 -2.206989 1.235065 -0.327381 - 4 8 0 0.594943 0.421418 -1.075177 - 5 8 0 0.719236 0.064791 1.098415 - 6 1 0 -1.714161 -0.855411 -0.511528 - 7 1 0 -1.661973 -0.267510 1.140413 - 8 1 0 -1.971564 1.485525 -1.353988 - 9 1 0 -3.274273 1.061106 -0.250757 - 10 1 0 -1.961255 2.087592 0.297111 - 11 1 0 1.643910 0.202700 0.915321 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508732 0.000000 - 3 C 2.508470 1.531777 0.000000 - 4 O 1.188748 2.393607 3.011983 0.000000 - 5 O 1.330160 2.371375 3.459079 2.206158 0.000000 - 6 H 2.098715 1.084949 2.155662 2.698139 3.059430 - 7 H 2.131372 1.081522 2.170067 3.236840 2.404651 - 8 H 2.739975 2.164836 1.082626 2.792314 3.908091 - 9 H 3.446395 2.159665 1.084080 4.007456 4.331400 - 10 H 2.794263 2.173134 1.084978 3.345663 3.452368 - 11 H 1.860514 3.190417 4.176064 2.260587 0.952661 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.754212 0.000000 - 8 H 2.501196 3.064477 0.000000 - 9 H 2.484952 2.509997 1.759063 0.000000 - 10 H 3.062061 2.519371 1.757475 1.754380 0.000000 - 11 H 3.798966 3.346734 4.457248 5.126902 4.114878 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.575468 -0.099412 -0.105959 - 2 6 0 0.759660 0.462975 -0.527181 - 3 6 0 1.887593 -0.060071 0.367544 - 4 8 0 -0.840870 -1.257661 -0.072130 - 5 8 0 -1.450486 0.838620 0.245842 - 6 1 0 0.926613 0.145417 -1.551094 - 7 1 0 0.719940 1.543662 -0.512125 - 8 1 0 1.916795 -1.142175 0.350911 - 9 1 0 2.843415 0.316208 0.021066 - 10 1 0 1.753629 0.262202 1.394856 - 11 1 0 -2.260252 0.406059 0.500271 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.2747976 3.8640669 3.1006905 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7432274180 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.48D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000327 -0.000202 -0.000012 Ang= -0.04 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522869. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844555389 A.U. after 10 cycles - NFock= 10 Conv=0.82D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000009809 0.000661568 -0.000046497 - 2 6 0.000050305 0.000044709 0.000435616 - 3 6 0.000043397 -0.000237312 -0.000439182 - 4 8 -0.000034998 0.000029022 0.000004565 - 5 8 0.000007063 -0.000483749 -0.000079999 - 6 1 -0.000016300 0.000006347 0.000017005 - 7 1 -0.000051345 -0.000055522 0.000159202 - 8 1 -0.000005472 0.000036444 -0.000031203 - 9 1 -0.000019310 0.000000594 -0.000007908 - 10 1 0.000019188 0.000024345 0.000016312 - 11 1 -0.000002335 -0.000026446 -0.000027911 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000661568 RMS 0.000187890 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000535795 RMS 0.000130682 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 13 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.35D-05 DEPred=-1.37D-05 R= 9.83D-01 - TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 2.7941D+00 8.9471D-02 - Trust test= 9.83D-01 RLast= 2.98D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00291 0.02150 0.02269 0.05365 0.05464 - Eigenvalues --- 0.06335 0.06671 0.09925 0.13198 0.15901 - Eigenvalues --- 0.16793 0.17486 0.18740 0.22844 0.27056 - Eigenvalues --- 0.30476 0.37433 0.39719 0.44470 0.46012 - Eigenvalues --- 0.46510 0.47764 0.51782 0.52732 0.57159 - Eigenvalues --- 1.119011000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-2.85961455D-07. - DidBck=F Rises=F RFO-DIIS coefs: 1.01579 -0.01579 - Iteration 1 RMS(Cart)= 0.00047650 RMS(Int)= 0.00000018 - Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000014 - Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000018 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85109 0.00002 -0.00001 0.00012 0.00011 2.85120 - R2 2.24641 -0.00001 -0.00001 0.00003 0.00002 2.24643 - R3 2.51364 -0.00005 -0.00002 -0.00010 -0.00011 2.51352 - R4 2.89464 -0.00003 -0.00001 -0.00002 -0.00002 2.89462 - R5 2.05026 -0.00001 0.00000 -0.00006 -0.00006 2.05020 - R6 2.04378 0.00017 0.00002 0.00030 0.00032 2.04410 - R7 2.04587 0.00004 -0.00000 0.00007 0.00007 2.04594 - R8 2.04861 0.00002 0.00001 0.00004 0.00005 2.04866 - R9 2.05031 0.00003 0.00000 0.00007 0.00007 2.05038 - R10 1.80027 -0.00000 0.00001 0.00001 0.00002 1.80028 - A1 2.17573 -0.00003 -0.00001 -0.00009 -0.00009 2.17564 - A2 1.97481 -0.00001 -0.00001 0.00004 0.00003 1.97484 - A3 2.13260 0.00004 0.00002 0.00004 0.00005 2.13266 - A4 1.94042 -0.00012 0.00004 -0.00058 -0.00054 1.93988 - A5 1.86560 0.00005 0.00003 0.00022 0.00025 1.86585 - A6 1.91355 0.00004 -0.00006 0.00034 0.00028 1.91383 - A7 1.91558 -0.00020 0.00011 -0.00000 0.00011 1.91569 - A8 1.93918 0.00025 -0.00011 0.00016 0.00006 1.93924 - A9 1.88731 -0.00002 -0.00001 -0.00013 -0.00013 1.88718 - A10 1.93070 0.00004 0.00002 0.00022 0.00024 1.93094 - A11 1.92200 0.00001 -0.00000 0.00011 0.00011 1.92211 - A12 1.93984 -0.00002 -0.00000 -0.00015 -0.00015 1.93968 - A13 1.89466 -0.00002 -0.00000 -0.00007 -0.00007 1.89459 - A14 1.89101 -0.00002 -0.00000 -0.00014 -0.00014 1.89086 - A15 1.88429 0.00001 -0.00001 0.00002 0.00001 1.88430 - A16 1.88556 -0.00004 0.00002 -0.00023 -0.00021 1.88535 - D1 -1.03680 0.00024 0.00003 0.00046 0.00048 -1.03631 - D2 1.05352 -0.00004 0.00020 0.00026 0.00046 1.05398 - D3 3.09527 -0.00002 0.00018 0.00041 0.00059 3.09585 - D4 2.09439 0.00054 0.00000 0.00000 0.00000 2.09439 - D5 -2.09848 0.00026 0.00018 -0.00020 -0.00002 -2.09850 - D6 -0.05673 0.00028 0.00015 -0.00005 0.00010 -0.05662 - D7 -3.13715 -0.00017 0.00008 -0.00093 -0.00085 -3.13800 - D8 -0.00567 0.00012 0.00006 -0.00138 -0.00132 -0.00699 - D9 0.99984 -0.00010 0.00005 -0.00056 -0.00051 0.99933 - D10 3.09424 -0.00009 0.00005 -0.00042 -0.00037 3.09386 - D11 -1.10164 -0.00009 0.00004 -0.00043 -0.00039 -1.10203 - D12 -1.06050 0.00004 -0.00008 -0.00047 -0.00055 -1.06105 - D13 1.03390 0.00005 -0.00008 -0.00034 -0.00042 1.03348 - D14 3.12120 0.00005 -0.00009 -0.00034 -0.00043 3.12077 - D15 3.13620 0.00004 -0.00008 -0.00041 -0.00049 3.13571 - D16 -1.05259 0.00005 -0.00008 -0.00028 -0.00036 -1.05294 - D17 1.03472 0.00005 -0.00009 -0.00028 -0.00037 1.03435 - Item Value Threshold Converged? - Maximum Force 0.000175 0.000450 YES - RMS Force 0.000041 0.000300 YES - Maximum Displacement 0.001262 0.001800 YES - RMS Displacement 0.000477 0.001200 YES - Predicted change in Energy=-1.438822D-07 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5087 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1887 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.3302 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5318 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0849 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0815 -DE/DX = 0.0002 ! - ! R7 R(3,8) 1.0826 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0841 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.085 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9527 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 124.6601 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 113.148 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 122.1891 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 111.178 -DE/DX = -0.0001 ! - ! A5 A(1,2,6) 106.8911 -DE/DX = 0.0001 ! - ! A6 A(1,2,7) 109.6382 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 109.7547 -DE/DX = -0.0002 ! - ! A8 A(3,2,7) 111.1071 -DE/DX = 0.0002 ! - ! A9 A(6,2,7) 108.135 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 110.6212 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.1228 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.1444 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.5562 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.3467 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 107.9618 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.0346 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) -59.4042 -DE/DX = 0.0002 ! - ! D2 D(4,1,2,6) 60.3621 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) 177.3457 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) 119.9999 -DE/DX = 0.0005 ! - ! D5 D(5,1,2,6) -120.2339 -DE/DX = 0.0003 ! - ! D6 D(5,1,2,7) -3.2503 -DE/DX = 0.0003 ! - ! D7 D(2,1,5,11) -179.7455 -DE/DX = -0.0002 ! - ! D8 D(4,1,5,11) -0.3247 -DE/DX = 0.0001 ! - ! D9 D(1,2,3,8) 57.2866 -DE/DX = -0.0001 ! - ! D10 D(1,2,3,9) 177.2866 -DE/DX = -0.0001 ! - ! D11 D(1,2,3,10) -63.1196 -DE/DX = -0.0001 ! - ! D12 D(6,2,3,8) -60.7621 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 59.2379 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 178.8317 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) 179.6913 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -60.3087 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 59.2851 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02799762 RMS(Int)= 0.02006397 - Iteration 2 RMS(Cart)= 0.00073205 RMS(Int)= 0.02005841 - Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.02005841 - Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.02005841 - Iteration 1 RMS(Cart)= 0.01579551 RMS(Int)= 0.01139594 - Iteration 2 RMS(Cart)= 0.00894440 RMS(Int)= 0.01271775 - Iteration 3 RMS(Cart)= 0.00507334 RMS(Int)= 0.01443059 - Iteration 4 RMS(Cart)= 0.00288055 RMS(Int)= 0.01561539 - Iteration 5 RMS(Cart)= 0.00163651 RMS(Int)= 0.01634133 - Iteration 6 RMS(Cart)= 0.00093006 RMS(Int)= 0.01676858 - Iteration 7 RMS(Cart)= 0.00052868 RMS(Int)= 0.01701580 - Iteration 8 RMS(Cart)= 0.00030055 RMS(Int)= 0.01715768 - Iteration 9 RMS(Cart)= 0.00017087 RMS(Int)= 0.01723877 - Iteration 10 RMS(Cart)= 0.00009715 RMS(Int)= 0.01728500 - Iteration 11 RMS(Cart)= 0.00005524 RMS(Int)= 0.01731134 - Iteration 12 RMS(Cart)= 0.00003141 RMS(Int)= 0.01732632 - Iteration 13 RMS(Cart)= 0.00001786 RMS(Int)= 0.01733485 - Iteration 14 RMS(Cart)= 0.00001015 RMS(Int)= 0.01733969 - Iteration 15 RMS(Cart)= 0.00000577 RMS(Int)= 0.01734245 - Iteration 16 RMS(Cart)= 0.00000328 RMS(Int)= 0.01734402 - Iteration 17 RMS(Cart)= 0.00000187 RMS(Int)= 0.01734491 - Iteration 18 RMS(Cart)= 0.00000106 RMS(Int)= 0.01734542 - Iteration 19 RMS(Cart)= 0.00000060 RMS(Int)= 0.01734571 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.053545 0.235872 -0.017004 - 2 6 0 -1.429782 0.021691 0.157268 - 3 6 0 -2.224936 1.229982 -0.347334 - 4 8 0 0.581815 0.503171 -1.047879 - 5 8 0 0.749788 -0.012827 1.089503 - 6 1 0 -1.708080 -0.804440 -0.488616 - 7 1 0 -1.634235 -0.264870 1.180143 - 8 1 0 -1.974450 1.448250 -1.377815 - 9 1 0 -3.288480 1.028726 -0.286178 - 10 1 0 -2.016480 2.112286 0.249006 - 11 1 0 1.673796 0.103860 0.888907 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508808 0.000000 - 3 C 2.507758 1.531947 0.000000 - 4 O 1.188790 2.393892 2.982762 0.000000 - 5 O 1.330775 2.370818 3.529597 2.205192 0.000000 - 6 H 2.099522 1.084947 2.103800 2.695596 3.026257 - 7 H 2.128968 1.081754 2.217362 3.234942 2.399023 - 8 H 2.726616 2.165228 1.082716 2.745273 3.955234 - 9 H 3.445316 2.159982 1.084145 3.979394 4.391462 - 10 H 2.806545 2.173296 1.085143 3.319985 3.588145 - 11 H 1.860998 3.189708 4.242234 2.258985 0.952703 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.755376 0.000000 - 8 H 2.436440 3.097365 0.000000 - 9 H 2.428815 2.561252 1.759076 0.000000 - 10 H 3.024316 2.581472 1.757627 1.754567 0.000000 - 11 H 3.762933 3.341235 4.500568 5.182700 4.249869 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.566491 -0.098162 -0.064139 - 2 6 0 0.743114 0.540809 -0.455486 - 3 6 0 1.910392 -0.069036 0.327082 - 4 8 0 -0.787802 -1.265521 -0.103082 - 5 8 0 -1.511750 0.790136 0.233137 - 6 1 0 0.920887 0.286524 -1.495123 - 7 1 0 0.655278 1.616384 -0.380551 - 8 1 0 1.938508 -1.143290 0.194941 - 9 1 0 2.849816 0.345836 -0.020385 - 10 1 0 1.823187 0.142367 1.387855 - 11 1 0 -2.313344 0.313595 0.428073 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.5444591 3.8373166 3.0471649 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.6605133938 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.43D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999606 -0.025409 -0.000663 -0.011872 Ang= -3.22 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522854. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843413032 A.U. after 12 cycles - NFock= 12 Conv=0.42D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.002115519 -0.015796283 -0.003668440 - 2 6 -0.000567613 0.002614060 -0.008623093 - 3 6 -0.001105921 0.003017463 0.007713362 - 4 8 -0.000501324 0.006407877 0.001176922 - 5 8 -0.000827641 0.004075469 0.000989578 - 6 1 0.004648961 -0.004729335 0.002784969 - 7 1 -0.003537933 0.004447382 -0.000256540 - 8 1 0.000797949 -0.001048782 0.000599667 - 9 1 -0.000081449 0.000204257 -0.000025196 - 10 1 -0.000823818 0.000988171 -0.000609382 - 11 1 -0.000116730 -0.000180279 -0.000081846 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.015796283 RMS 0.004149063 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007075227 RMS 0.002421330 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 14 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00290 0.02161 0.02268 0.05312 0.05523 - Eigenvalues --- 0.06331 0.06674 0.09929 0.13232 0.15888 - Eigenvalues --- 0.16794 0.17466 0.18747 0.22764 0.27087 - Eigenvalues --- 0.30450 0.37402 0.39715 0.44466 0.46013 - Eigenvalues --- 0.46485 0.47758 0.51779 0.52740 0.57158 - Eigenvalues --- 1.119011000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.64817720D-03 EMin= 2.90481287D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03504692 RMS(Int)= 0.00140150 - Iteration 2 RMS(Cart)= 0.00125771 RMS(Int)= 0.00044238 - Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00044238 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044238 - Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000139 - Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000155 - Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000176 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85123 0.00006 0.00000 0.00128 0.00128 2.85251 - R2 2.24649 0.00020 0.00000 -0.00013 -0.00013 2.24636 - R3 2.51480 -0.00047 0.00000 -0.00239 -0.00239 2.51241 - R4 2.89496 0.00059 0.00000 -0.00377 -0.00377 2.89119 - R5 2.05025 0.00075 0.00000 0.00190 0.00190 2.05215 - R6 2.04422 -0.00075 0.00000 0.00193 0.00193 2.04615 - R7 2.04604 -0.00060 0.00000 -0.00046 -0.00046 2.04558 - R8 2.04874 0.00004 0.00000 0.00048 0.00048 2.04922 - R9 2.05062 0.00031 0.00000 0.00038 0.00038 2.05100 - R10 1.80035 -0.00012 0.00000 0.00006 0.00006 1.80041 - A1 2.17602 0.00052 0.00000 0.00017 -0.00090 2.17513 - A2 1.97337 -0.00047 0.00000 0.00275 0.00168 1.97505 - A3 2.13005 0.00039 0.00000 0.00401 0.00294 2.13299 - A4 1.93936 0.00262 0.00000 0.00561 0.00486 1.94422 - A5 1.86660 -0.00456 0.00000 -0.00690 -0.00793 1.85867 - A6 1.90989 0.00260 0.00000 0.00671 0.00604 1.91592 - A7 1.84559 0.00663 0.00000 0.06722 0.06742 1.91301 - A8 2.00677 -0.00708 0.00000 -0.05878 -0.05845 1.94832 - A9 1.88885 -0.00017 0.00000 -0.00939 -0.00841 1.88045 - A10 1.93095 -0.00238 0.00000 0.00082 0.00082 1.93177 - A11 1.92217 0.00031 0.00000 0.00087 0.00087 1.92304 - A12 1.93968 0.00236 0.00000 -0.00027 -0.00027 1.93941 - A13 1.89448 0.00067 0.00000 0.00091 0.00091 1.89539 - A14 1.89092 -0.00006 0.00000 -0.00222 -0.00222 1.88870 - A15 1.88429 -0.00089 0.00000 -0.00015 -0.00015 1.88414 - A16 1.88543 -0.00011 0.00000 -0.00115 -0.00115 1.88427 - D1 -0.96425 -0.00086 0.00000 0.08469 0.08465 -0.87959 - D2 1.04196 0.00579 0.00000 0.16364 0.16350 1.20547 - D3 3.08417 0.00443 0.00000 0.15224 0.15234 -3.04668 - D4 2.26893 -0.00623 0.00000 0.00000 0.00000 2.26893 - D5 -2.00805 0.00042 0.00000 0.07895 0.07886 -1.92920 - D6 0.03416 -0.00093 0.00000 0.06755 0.06769 0.10185 - D7 3.09547 0.00245 0.00000 0.02597 0.02605 3.12152 - D8 0.04271 -0.00277 0.00000 -0.05596 -0.05605 -0.01333 - D9 0.97076 -0.00004 0.00000 0.01496 0.01506 0.98582 - D10 3.06520 -0.00053 0.00000 0.01719 0.01729 3.08248 - D11 -1.13067 0.00007 0.00000 0.01739 0.01749 -1.11318 - D12 -1.04847 0.00031 0.00000 -0.01761 -0.01819 -1.06666 - D13 1.04597 -0.00019 0.00000 -0.01538 -0.01596 1.03000 - D14 3.13328 0.00041 0.00000 -0.01518 -0.01576 3.11752 - D15 -3.13110 0.00007 0.00000 -0.01806 -0.01758 3.13450 - D16 -1.03667 -0.00043 0.00000 -0.01584 -0.01535 -1.05202 - D17 1.05065 0.00017 0.00000 -0.01563 -0.01515 1.03550 - Item Value Threshold Converged? - Maximum Force 0.005348 0.000450 NO - RMS Force 0.001965 0.000300 NO - Maximum Displacement 0.135208 0.001800 NO - RMS Displacement 0.035080 0.001200 NO - Predicted change in Energy=-1.435547D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.054716 0.220359 -0.025600 - 2 6 0 -1.431228 0.013680 0.141111 - 3 6 0 -2.222235 1.227134 -0.351422 - 4 8 0 0.578656 0.574720 -1.032068 - 5 8 0 0.746509 -0.043359 1.078697 - 6 1 0 -1.690248 -0.856480 -0.454728 - 7 1 0 -1.655393 -0.215938 1.175244 - 8 1 0 -1.981414 1.447208 -1.383565 - 9 1 0 -3.286881 1.034562 -0.278179 - 10 1 0 -1.999663 2.106929 0.243890 - 11 1 0 1.669681 0.092886 0.886619 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.509483 0.000000 - 3 C 2.510830 1.529952 0.000000 - 4 O 1.188723 2.393898 2.955320 0.000000 - 5 O 1.329510 2.371679 3.531691 2.205794 0.000000 - 6 H 2.094907 1.085952 2.152935 2.744008 2.991713 - 7 H 2.134679 1.082776 2.175885 3.238571 2.410029 - 8 H 2.737710 2.163872 1.082472 2.727406 3.965614 - 9 H 3.448622 2.159040 1.084398 3.965120 4.389905 - 10 H 2.802186 2.171491 1.085344 3.259366 3.586378 - 11 H 1.859167 3.190249 4.238664 2.259172 0.952734 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.751660 0.000000 - 8 H 2.500898 3.069177 0.000000 - 9 H 2.481218 2.517527 1.759659 0.000000 - 10 H 3.060326 2.526194 1.756181 1.754838 0.000000 - 11 H 3.740271 3.351834 4.507595 5.177935 4.234803 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.571783 -0.095575 -0.089494 - 2 6 0 0.741617 0.560206 -0.440878 - 3 6 0 1.905568 -0.079182 0.318828 - 4 8 0 -0.766692 -1.268112 -0.104713 - 5 8 0 -1.520041 0.776251 0.239629 - 6 1 0 0.881313 0.418111 -1.508392 - 7 1 0 0.680635 1.625158 -0.254965 - 8 1 0 1.947941 -1.143824 0.127810 - 9 1 0 2.844474 0.365576 0.008079 - 10 1 0 1.802874 0.069650 1.389003 - 11 1 0 -2.315782 0.287514 0.428398 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.5534390 3.8539410 3.0518922 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7482877651 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.42D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999908 -0.013295 0.000157 -0.002645 Ang= -1.55 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522885. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844826284 A.U. after 12 cycles - NFock= 12 Conv=0.79D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000658558 -0.000061157 -0.000172714 - 2 6 0.000264114 0.000226411 0.000022859 - 3 6 -0.000493060 0.000195582 0.000097609 - 4 8 0.000257300 0.000356734 0.000154479 - 5 8 0.000282037 -0.000656778 -0.000040948 - 6 1 0.000007728 -0.000346679 0.000402842 - 7 1 0.000290745 0.000514832 -0.000609870 - 8 1 0.000035565 -0.000144336 0.000128982 - 9 1 0.000119424 0.000026192 -0.000013585 - 10 1 -0.000093982 -0.000161583 -0.000141910 - 11 1 -0.000011312 0.000050782 0.000172256 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000658558 RMS 0.000288937 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000870512 RMS 0.000276990 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 14 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.41D-03 DEPred=-1.44D-03 R= 9.84D-01 - TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 2.7941D+00 8.6102D-01 - Trust test= 9.84D-01 RLast= 2.87D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00291 0.02200 0.02248 0.05347 0.05538 - Eigenvalues --- 0.06332 0.06665 0.09909 0.13320 0.15896 - Eigenvalues --- 0.16801 0.17528 0.18662 0.22720 0.26923 - Eigenvalues --- 0.30482 0.37416 0.39704 0.44473 0.46006 - Eigenvalues --- 0.46502 0.47757 0.51814 0.52694 0.57164 - Eigenvalues --- 1.118971000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.78767297D-05 EMin= 2.90686347D-03 - Quartic linear search produced a step of 0.07502. - Iteration 1 RMS(Cart)= 0.00531092 RMS(Int)= 0.00004423 - Iteration 2 RMS(Cart)= 0.00002160 RMS(Int)= 0.00003930 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003930 - Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85251 -0.00018 0.00010 -0.00064 -0.00054 2.85197 - R2 2.24636 0.00009 -0.00001 -0.00016 -0.00017 2.24619 - R3 2.51241 0.00037 -0.00018 0.00094 0.00076 2.51316 - R4 2.89119 0.00013 -0.00028 0.00015 -0.00013 2.89106 - R5 2.05215 0.00005 0.00014 -0.00008 0.00007 2.05222 - R6 2.04615 -0.00075 0.00014 -0.00104 -0.00090 2.04525 - R7 2.04558 -0.00014 -0.00003 -0.00014 -0.00018 2.04540 - R8 2.04922 -0.00012 0.00004 -0.00021 -0.00017 2.04904 - R9 2.05100 -0.00023 0.00003 -0.00067 -0.00065 2.05036 - R10 1.80041 -0.00004 0.00000 -0.00021 -0.00021 1.80020 - A1 2.17513 0.00049 -0.00007 0.00235 0.00220 2.17732 - A2 1.97505 -0.00035 0.00013 -0.00188 -0.00184 1.97321 - A3 2.13299 -0.00015 0.00022 -0.00048 -0.00034 2.13265 - A4 1.94422 0.00087 0.00036 0.00362 0.00391 1.94812 - A5 1.85867 -0.00019 -0.00059 0.00364 0.00293 1.86160 - A6 1.91592 -0.00046 0.00045 -0.00572 -0.00532 1.91060 - A7 1.91301 -0.00011 0.00506 0.00091 0.00596 1.91897 - A8 1.94832 -0.00020 -0.00438 -0.00124 -0.00559 1.94273 - A9 1.88045 0.00006 -0.00063 -0.00111 -0.00165 1.87880 - A10 1.93177 -0.00021 0.00006 0.00017 0.00024 1.93201 - A11 1.92304 0.00002 0.00007 -0.00044 -0.00037 1.92267 - A12 1.93941 0.00011 -0.00002 -0.00042 -0.00044 1.93897 - A13 1.89539 0.00006 0.00007 -0.00006 0.00000 1.89540 - A14 1.88870 0.00005 -0.00017 0.00050 0.00033 1.88903 - A15 1.88414 -0.00004 -0.00001 0.00028 0.00026 1.88440 - A16 1.88427 0.00026 -0.00009 0.00151 0.00143 1.88570 - D1 -0.87959 0.00019 0.00635 -0.00123 0.00512 -0.87448 - D2 1.20547 0.00044 0.01227 0.00415 0.01641 1.22188 - D3 -3.04668 0.00017 0.01143 0.00193 0.01337 -3.03331 - D4 2.26893 0.00032 0.00000 0.00000 -0.00000 2.26893 - D5 -1.92920 0.00056 0.00592 0.00538 0.01130 -1.91790 - D6 0.10185 0.00030 0.00508 0.00316 0.00825 0.11009 - D7 3.12152 0.00002 0.00195 0.00342 0.00537 3.12689 - D8 -0.01333 0.00014 -0.00420 0.00460 0.00039 -0.01294 - D9 0.98582 0.00013 0.00113 0.00446 0.00560 0.99142 - D10 3.08248 0.00008 0.00130 0.00420 0.00551 3.08800 - D11 -1.11318 0.00012 0.00131 0.00399 0.00532 -1.10786 - D12 -1.06666 -0.00010 -0.00136 -0.00280 -0.00422 -1.07088 - D13 1.03000 -0.00014 -0.00120 -0.00306 -0.00431 1.02569 - D14 3.11752 -0.00010 -0.00118 -0.00327 -0.00451 3.11302 - D15 3.13450 0.00002 -0.00132 -0.00124 -0.00252 3.13199 - D16 -1.05202 -0.00003 -0.00115 -0.00149 -0.00260 -1.05463 - D17 1.03550 0.00001 -0.00114 -0.00170 -0.00280 1.03270 - Item Value Threshold Converged? - Maximum Force 0.000868 0.000450 NO - RMS Force 0.000270 0.000300 YES - Maximum Displacement 0.013267 0.001800 NO - RMS Displacement 0.005312 0.001200 NO - Predicted change in Energy=-1.580513D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.056185 0.219388 -0.027883 - 2 6 0 -1.429934 0.014333 0.136656 - 3 6 0 -2.223836 1.227310 -0.352161 - 4 8 0 0.583488 0.580229 -1.030177 - 5 8 0 0.744550 -0.048728 1.077978 - 6 1 0 -1.690546 -0.860592 -0.451524 - 7 1 0 -1.650792 -0.208918 1.172395 - 8 1 0 -1.988372 1.447488 -1.385419 - 9 1 0 -3.287860 1.033909 -0.273591 - 10 1 0 -1.998696 2.106701 0.242157 - 11 1 0 1.668314 0.090580 0.891568 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.509196 0.000000 - 3 C 2.513874 1.529881 0.000000 - 4 O 1.188633 2.394913 2.959644 0.000000 - 5 O 1.329910 2.370326 3.533396 2.205866 0.000000 - 6 H 2.096879 1.085987 2.157222 2.753550 2.988008 - 7 H 2.130230 1.082300 2.171497 3.235132 2.402548 - 8 H 2.744329 2.163908 1.082379 2.737297 3.971882 - 9 H 3.450573 2.158640 1.084308 3.970590 4.388527 - 10 H 2.803106 2.170858 1.085003 3.258316 3.587460 - 11 H 1.860360 3.189804 4.241209 2.260466 0.952625 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.750249 0.000000 - 8 H 2.507607 3.065950 0.000000 - 9 H 2.484393 2.513063 1.759511 0.000000 - 10 H 3.062838 2.519617 1.756039 1.754657 0.000000 - 11 H 3.740396 3.344402 4.516328 5.177946 4.234789 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.572532 -0.096479 -0.091024 - 2 6 0 0.741661 0.558563 -0.439575 - 3 6 0 1.907909 -0.079877 0.317259 - 4 8 0 -0.769680 -1.268583 -0.103432 - 5 8 0 -1.518933 0.777724 0.238754 - 6 1 0 0.879493 0.430331 -1.509119 - 7 1 0 0.678897 1.620801 -0.241873 - 8 1 0 1.955583 -1.143086 0.120139 - 9 1 0 2.844716 0.371217 0.009635 - 10 1 0 1.803438 0.062567 1.387785 - 11 1 0 -2.315454 0.291795 0.430902 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.5541762 3.8503354 3.0482160 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7178173275 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.42D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 1.000000 -0.000600 -0.000183 0.000256 Ang= -0.08 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522885. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844842982 A.U. after 10 cycles - NFock= 10 Conv=0.40D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000327378 0.000858023 -0.000032260 - 2 6 0.000089856 0.000082081 0.001170472 - 3 6 -0.000104420 -0.000290692 -0.000653994 - 4 8 0.000149942 0.000113454 -0.000071005 - 5 8 0.000073119 -0.000819525 -0.000101820 - 6 1 -0.000067301 0.000019565 0.000018021 - 7 1 0.000085177 0.000044752 -0.000262890 - 8 1 0.000008632 0.000002435 0.000006868 - 9 1 0.000078494 -0.000002584 -0.000009930 - 10 1 -0.000010517 -0.000022125 -0.000032812 - 11 1 0.000024396 0.000014617 -0.000030650 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001170472 RMS 0.000329072 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000848837 RMS 0.000207767 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 14 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.67D-05 DEPred=-1.58D-05 R= 1.06D+00 - TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 2.7941D+00 9.4934D-02 - Trust test= 1.06D+00 RLast= 3.16D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00290 0.02114 0.02207 0.05344 0.05666 - Eigenvalues --- 0.06330 0.06656 0.09971 0.13383 0.15900 - Eigenvalues --- 0.16869 0.17516 0.18794 0.22947 0.26306 - Eigenvalues --- 0.30375 0.37442 0.39677 0.44358 0.45850 - Eigenvalues --- 0.46518 0.47815 0.51373 0.52397 0.57142 - Eigenvalues --- 1.117871000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-7.29644086D-07. - DidBck=F Rises=F RFO-DIIS coefs: 1.07841 -0.07841 - Iteration 1 RMS(Cart)= 0.00051521 RMS(Int)= 0.00000077 - Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000072 - Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85197 -0.00003 -0.00004 -0.00009 -0.00013 2.85184 - R2 2.24619 0.00016 -0.00001 0.00012 0.00010 2.24629 - R3 2.51316 0.00010 0.00006 0.00019 0.00025 2.51342 - R4 2.89106 -0.00001 -0.00001 0.00013 0.00012 2.89117 - R5 2.05222 -0.00001 0.00001 -0.00005 -0.00004 2.05218 - R6 2.04525 -0.00028 -0.00007 -0.00051 -0.00058 2.04467 - R7 2.04540 -0.00000 -0.00001 -0.00001 -0.00002 2.04538 - R8 2.04904 -0.00008 -0.00001 -0.00017 -0.00019 2.04886 - R9 2.05036 -0.00004 -0.00005 -0.00010 -0.00015 2.05021 - R10 1.80020 0.00003 -0.00002 0.00011 0.00009 1.80029 - A1 2.17732 0.00016 0.00017 0.00052 0.00069 2.17801 - A2 1.97321 -0.00011 -0.00014 -0.00031 -0.00045 1.97276 - A3 2.13265 -0.00005 -0.00003 -0.00021 -0.00024 2.13242 - A4 1.94812 0.00000 0.00031 -0.00038 -0.00007 1.94805 - A5 1.86160 0.00006 0.00023 0.00049 0.00071 1.86232 - A6 1.91060 -0.00005 -0.00042 0.00006 -0.00035 1.91025 - A7 1.91897 -0.00040 0.00047 -0.00066 -0.00019 1.91878 - A8 1.94273 0.00037 -0.00044 0.00049 0.00005 1.94278 - A9 1.87880 -0.00000 -0.00013 0.00000 -0.00013 1.87867 - A10 1.93201 -0.00001 0.00002 -0.00008 -0.00006 1.93195 - A11 1.92267 -0.00002 -0.00003 -0.00010 -0.00013 1.92253 - A12 1.93897 0.00002 -0.00003 0.00014 0.00011 1.93908 - A13 1.89540 0.00001 0.00000 0.00002 0.00002 1.89542 - A14 1.88903 -0.00001 0.00003 -0.00010 -0.00008 1.88895 - A15 1.88440 0.00001 0.00002 0.00012 0.00014 1.88455 - A16 1.88570 -0.00005 0.00011 -0.00044 -0.00033 1.88537 - D1 -0.87448 0.00041 0.00040 0.00086 0.00126 -0.87322 - D2 1.22188 -0.00003 0.00129 0.00014 0.00143 1.22331 - D3 -3.03331 -0.00003 0.00105 0.00044 0.00149 -3.03182 - D4 2.26893 0.00085 -0.00000 0.00000 0.00000 2.26893 - D5 -1.91790 0.00041 0.00089 -0.00071 0.00017 -1.91773 - D6 0.11009 0.00041 0.00065 -0.00041 0.00023 0.11033 - D7 3.12689 -0.00021 0.00042 0.00037 0.00079 3.12768 - D8 -0.01294 0.00022 0.00003 -0.00046 -0.00043 -0.01337 - D9 0.99142 -0.00013 0.00044 -0.00096 -0.00052 0.99090 - D10 3.08800 -0.00013 0.00043 -0.00105 -0.00062 3.08738 - D11 -1.10786 -0.00012 0.00042 -0.00088 -0.00046 -1.10832 - D12 -1.07088 0.00005 -0.00033 -0.00091 -0.00124 -1.07212 - D13 1.02569 0.00004 -0.00034 -0.00100 -0.00134 1.02436 - D14 3.11302 0.00005 -0.00035 -0.00082 -0.00118 3.11184 - D15 3.13199 0.00008 -0.00020 -0.00079 -0.00099 3.13100 - D16 -1.05463 0.00007 -0.00020 -0.00089 -0.00109 -1.05572 - D17 1.03270 0.00008 -0.00022 -0.00071 -0.00093 1.03177 - Item Value Threshold Converged? - Maximum Force 0.000278 0.000450 YES - RMS Force 0.000067 0.000300 YES - Maximum Displacement 0.001674 0.001800 YES - RMS Displacement 0.000515 0.001200 YES - Predicted change in Energy=-3.641947D-07 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5092 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1886 -DE/DX = 0.0002 ! - ! R3 R(1,5) 1.3299 -DE/DX = 0.0001 ! - ! R4 R(2,3) 1.5299 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.086 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0823 -DE/DX = -0.0003 ! - ! R7 R(3,8) 1.0824 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0843 -DE/DX = -0.0001 ! - ! R9 R(3,10) 1.085 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9526 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 124.7515 -DE/DX = 0.0002 ! - ! A2 A(2,1,5) 113.0566 -DE/DX = -0.0001 ! - ! A3 A(4,1,5) 122.1919 -DE/DX = -0.0001 ! - ! A4 A(1,2,3) 111.6191 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 106.6619 -DE/DX = 0.0001 ! - ! A6 A(1,2,7) 109.4694 -DE/DX = -0.0001 ! - ! A7 A(3,2,6) 109.949 -DE/DX = -0.0004 ! - ! A8 A(3,2,7) 111.3103 -DE/DX = 0.0004 ! - ! A9 A(6,2,7) 107.6471 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 110.6958 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.1607 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.0949 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.5982 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.2333 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 107.9684 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.0427 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) -50.1037 -DE/DX = 0.0004 ! - ! D2 D(4,1,2,6) 70.0086 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) -173.7959 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) 130.0 -DE/DX = 0.0008 ! - ! D5 D(5,1,2,6) -109.8876 -DE/DX = 0.0004 ! - ! D6 D(5,1,2,7) 6.3078 -DE/DX = 0.0004 ! - ! D7 D(2,1,5,11) 179.1578 -DE/DX = -0.0002 ! - ! D8 D(4,1,5,11) -0.7415 -DE/DX = 0.0002 ! - ! D9 D(1,2,3,8) 56.8044 -DE/DX = -0.0001 ! - ! D10 D(1,2,3,9) 176.9292 -DE/DX = -0.0001 ! - ! D11 D(1,2,3,10) -63.4759 -DE/DX = -0.0001 ! - ! D12 D(6,2,3,8) -61.3569 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 58.768 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 178.3629 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) 179.4496 -DE/DX = 0.0001 ! - ! D16 D(7,2,3,9) -60.4256 -DE/DX = 0.0001 ! - ! D17 D(7,2,3,10) 59.1693 -DE/DX = 0.0001 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02784929 RMS(Int)= 0.02006790 - Iteration 2 RMS(Cart)= 0.00075387 RMS(Int)= 0.02006232 - Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.02006232 - Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.02006232 - Iteration 1 RMS(Cart)= 0.01572368 RMS(Int)= 0.01140286 - Iteration 2 RMS(Cart)= 0.00890985 RMS(Int)= 0.01272528 - Iteration 3 RMS(Cart)= 0.00505676 RMS(Int)= 0.01443971 - Iteration 4 RMS(Cart)= 0.00287270 RMS(Int)= 0.01562621 - Iteration 5 RMS(Cart)= 0.00163285 RMS(Int)= 0.01635351 - Iteration 6 RMS(Cart)= 0.00092839 RMS(Int)= 0.01678175 - Iteration 7 RMS(Cart)= 0.00052795 RMS(Int)= 0.01702964 - Iteration 8 RMS(Cart)= 0.00030026 RMS(Int)= 0.01717197 - Iteration 9 RMS(Cart)= 0.00017078 RMS(Int)= 0.01725334 - Iteration 10 RMS(Cart)= 0.00009714 RMS(Int)= 0.01729976 - Iteration 11 RMS(Cart)= 0.00005525 RMS(Int)= 0.01732621 - Iteration 12 RMS(Cart)= 0.00003143 RMS(Int)= 0.01734126 - Iteration 13 RMS(Cart)= 0.00001787 RMS(Int)= 0.01734983 - Iteration 14 RMS(Cart)= 0.00001017 RMS(Int)= 0.01735471 - Iteration 15 RMS(Cart)= 0.00000578 RMS(Int)= 0.01735748 - Iteration 16 RMS(Cart)= 0.00000329 RMS(Int)= 0.01735906 - Iteration 17 RMS(Cart)= 0.00000187 RMS(Int)= 0.01735996 - Iteration 18 RMS(Cart)= 0.00000106 RMS(Int)= 0.01736047 - Iteration 19 RMS(Cart)= 0.00000061 RMS(Int)= 0.01736076 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.058165 0.274209 0.007288 - 2 6 0 -1.424037 0.050312 0.181802 - 3 6 0 -2.239121 1.221238 -0.371245 - 4 8 0 0.573258 0.659519 -0.992341 - 5 8 0 0.769889 -0.123690 1.058928 - 6 1 0 -1.684724 -0.809271 -0.428565 - 7 1 0 -1.626726 -0.204483 1.213708 - 8 1 0 -1.984315 1.409555 -1.406260 - 9 1 0 -3.298905 1.000311 -0.310803 - 10 1 0 -2.053345 2.128258 0.194563 - 11 1 0 1.692362 -0.004258 0.852925 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.509141 0.000000 - 3 C 2.513498 1.530128 0.000000 - 4 O 1.188715 2.395607 2.934410 0.000000 - 5 O 1.330722 2.369164 3.592822 2.204492 0.000000 - 6 H 2.097989 1.085996 2.105614 2.752029 2.950895 - 7 H 2.126840 1.082050 2.218059 3.233122 2.402966 - 8 H 2.731090 2.164116 1.082425 2.697233 4.001704 - 9 H 3.449395 2.158770 1.084253 3.946426 4.437863 - 10 H 2.816210 2.171187 1.085051 3.234962 3.713360 - 11 H 1.860980 3.188311 4.296160 2.257875 0.952711 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.751055 0.000000 - 8 H 2.443119 3.097938 0.000000 - 9 H 2.427764 2.563562 1.759446 0.000000 - 10 H 3.025433 2.581151 1.756112 1.754730 0.000000 - 11 H 3.700672 3.344637 4.541007 5.222660 4.360205 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.565099 -0.096761 -0.045884 - 2 6 0 0.726189 0.615785 -0.365824 - 3 6 0 1.928107 -0.083582 0.272590 - 4 8 0 -0.726572 -1.272441 -0.114781 - 5 8 0 -1.568746 0.738861 0.209555 - 6 1 0 0.870094 0.535885 -1.439274 - 7 1 0 0.623095 1.665481 -0.124285 - 8 1 0 1.964978 -1.124834 -0.020799 - 9 1 0 2.848860 0.396367 -0.039611 - 10 1 0 1.876986 -0.037590 1.355460 - 11 1 0 -2.356653 0.220682 0.345024 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.8283255 3.8289089 3.0004495 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.6680484161 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.40D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999796 -0.017768 -0.000661 -0.009537 Ang= -2.31 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522801. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843798308 A.U. after 12 cycles - NFock= 12 Conv=0.44D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.001776535 -0.015008595 -0.005790260 - 2 6 -0.000330287 0.002132287 -0.007647278 - 3 6 -0.001060786 0.003240900 0.007486731 - 4 8 -0.000409189 0.006217116 0.001855724 - 5 8 -0.000842195 0.003661474 0.001689236 - 6 1 0.004848716 -0.004466887 0.002997247 - 7 1 -0.003718452 0.004258261 -0.000450639 - 8 1 0.000791809 -0.000994806 0.000636750 - 9 1 -0.000055509 0.000148057 -0.000011980 - 10 1 -0.000809261 0.000931854 -0.000676793 - 11 1 -0.000191381 -0.000119661 -0.000088737 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.015008595 RMS 0.004047772 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006993812 RMS 0.002410587 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 15 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00290 0.02114 0.02207 0.05299 0.05713 - Eigenvalues --- 0.06327 0.06659 0.09977 0.13412 0.15887 - Eigenvalues --- 0.16873 0.17493 0.18802 0.22861 0.26309 - Eigenvalues --- 0.30337 0.37404 0.39671 0.44354 0.45851 - Eigenvalues --- 0.46491 0.47806 0.51371 0.52396 0.57141 - Eigenvalues --- 1.117871000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.62448292D-03 EMin= 2.90355761D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03538425 RMS(Int)= 0.00144947 - Iteration 2 RMS(Cart)= 0.00129408 RMS(Int)= 0.00045271 - Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00045271 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045271 - Iteration 1 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000400 - Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000447 - Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000507 - Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000549 - Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000574 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85186 -0.00018 0.00000 -0.00049 -0.00049 2.85137 - R2 2.24634 0.00028 0.00000 0.00024 0.00024 2.24658 - R3 2.51470 -0.00035 0.00000 0.00034 0.00034 2.51504 - R4 2.89152 0.00046 0.00000 -0.00331 -0.00331 2.88821 - R5 2.05224 0.00069 0.00000 0.00191 0.00191 2.05415 - R6 2.04478 -0.00074 0.00000 -0.00281 -0.00281 2.04197 - R7 2.04549 -0.00060 0.00000 -0.00082 -0.00082 2.04467 - R8 2.04894 0.00002 0.00000 -0.00090 -0.00090 2.04804 - R9 2.05045 0.00029 0.00000 -0.00098 -0.00098 2.04946 - R10 1.80036 -0.00018 0.00000 0.00036 0.00036 1.80073 - A1 2.17842 0.00069 0.00000 0.00690 0.00577 2.18419 - A2 1.97093 -0.00085 0.00000 -0.00195 -0.00309 1.96785 - A3 2.12908 0.00065 0.00000 0.00309 0.00195 2.13104 - A4 1.94749 0.00245 0.00000 0.00798 0.00720 1.95470 - A5 1.86314 -0.00468 0.00000 -0.00501 -0.00612 1.85702 - A6 1.90624 0.00278 0.00000 0.00306 0.00245 1.90869 - A7 1.84907 0.00667 0.00000 0.06493 0.06502 1.91409 - A8 2.00987 -0.00699 0.00000 -0.05670 -0.05637 1.95350 - A9 1.88036 -0.00022 0.00000 -0.00977 -0.00884 1.87152 - A10 1.93194 -0.00232 0.00000 -0.00043 -0.00043 1.93151 - A11 1.92260 0.00022 0.00000 -0.00053 -0.00053 1.92207 - A12 1.93907 0.00235 0.00000 0.00118 0.00118 1.94025 - A13 1.89530 0.00068 0.00000 0.00108 0.00108 1.89639 - A14 1.88902 -0.00008 0.00000 -0.00226 -0.00226 1.88676 - A15 1.88453 -0.00084 0.00000 0.00098 0.00098 1.88550 - A16 1.88546 -0.00015 0.00000 -0.00202 -0.00202 1.88345 - D1 -0.80130 -0.00079 0.00000 0.08714 0.08718 -0.71412 - D2 1.21128 0.00574 0.00000 0.16594 0.16586 1.37714 - D3 -3.04346 0.00438 0.00000 0.15333 0.15347 -2.88999 - D4 2.44346 -0.00608 0.00000 0.00000 0.00000 2.44346 - D5 -1.82714 0.00045 0.00000 0.07880 0.07868 -1.74846 - D6 0.20130 -0.00091 0.00000 0.06619 0.06629 0.26759 - D7 3.07801 0.00245 0.00000 0.03453 0.03444 3.11245 - D8 0.03627 -0.00268 0.00000 -0.05007 -0.04998 -0.01371 - D9 0.96188 -0.00010 0.00000 0.01822 0.01835 0.98024 - D10 3.05826 -0.00060 0.00000 0.01895 0.01908 3.07734 - D11 -1.13743 -0.00001 0.00000 0.02058 0.02071 -1.11671 - D12 -1.05933 0.00037 0.00000 -0.01738 -0.01797 -1.07730 - D13 1.03705 -0.00013 0.00000 -0.01666 -0.01724 1.01981 - D14 3.12455 0.00046 0.00000 -0.01503 -0.01561 3.10894 - D15 -3.13558 0.00011 0.00000 -0.01703 -0.01658 3.13102 - D16 -1.03921 -0.00039 0.00000 -0.01630 -0.01585 -1.05506 - D17 1.04830 0.00020 0.00000 -0.01467 -0.01422 1.03408 - Item Value Threshold Converged? - Maximum Force 0.005311 0.000450 NO - RMS Force 0.001976 0.000300 NO - Maximum Displacement 0.131084 0.001800 NO - RMS Displacement 0.035400 0.001200 NO - Predicted change in Energy=-1.421439D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.059797 0.258281 -0.006085 - 2 6 0 -1.423971 0.042931 0.163561 - 3 6 0 -2.238328 1.218892 -0.374834 - 4 8 0 0.577532 0.728885 -0.967242 - 5 8 0 0.763550 -0.156962 1.044444 - 6 1 0 -1.669096 -0.857528 -0.393822 - 7 1 0 -1.640563 -0.155408 1.203448 - 8 1 0 -1.998146 1.406204 -1.413069 - 9 1 0 -3.298006 1.005264 -0.297240 - 10 1 0 -2.036486 2.124652 0.186473 - 11 1 0 1.686218 -0.013513 0.854366 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508881 0.000000 - 3 C 2.517960 1.528375 0.000000 - 4 O 1.188840 2.399013 2.918924 0.000000 - 5 O 1.330904 2.366677 3.594244 2.205948 0.000000 - 6 H 2.093906 1.087010 2.153116 2.809423 2.911557 - 7 H 2.127282 1.080562 2.176464 3.227044 2.409365 - 8 H 2.744533 2.161933 1.081992 2.700303 4.013704 - 9 H 3.452187 2.156485 1.083778 3.942725 4.432507 - 10 H 2.813329 2.170083 1.084530 3.179986 3.712422 - 11 H 1.859971 3.186483 4.293228 2.258007 0.952903 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.745009 0.000000 - 8 H 2.504321 3.068006 0.000000 - 9 H 2.476423 2.519195 1.759393 0.000000 - 10 H 3.060248 2.527779 1.753902 1.754548 0.000000 - 11 H 3.678106 3.348053 4.553174 5.215993 4.344692 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.569295 -0.096350 -0.072052 - 2 6 0 0.724890 0.627700 -0.350547 - 3 6 0 1.926454 -0.091619 0.261624 - 4 8 0 -0.715594 -1.275547 -0.109883 - 5 8 0 -1.571799 0.731953 0.211155 - 6 1 0 0.830874 0.661908 -1.431837 - 7 1 0 0.646108 1.648220 -0.004214 - 8 1 0 1.979766 -1.113413 -0.090230 - 9 1 0 2.843949 0.417042 -0.010485 - 10 1 0 1.861607 -0.110881 1.344042 - 11 1 0 -2.355463 0.207492 0.348396 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.8254529 3.8417072 2.9998056 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7031754134 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.42D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999938 -0.011070 -0.000258 -0.001370 Ang= -1.28 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522830. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.845222077 A.U. after 12 cycles - NFock= 12 Conv=0.77D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000718631 0.000210965 0.000311340 - 2 6 0.000205092 0.000433181 -0.001922596 - 3 6 0.000167264 -0.000334279 0.000003118 - 4 8 -0.000596674 0.000134290 0.000606299 - 5 8 0.000152637 -0.000380181 -0.000841949 - 6 1 0.000278008 -0.000386330 0.000534841 - 7 1 -0.000311465 0.000285747 0.001080822 - 8 1 -0.000022685 0.000004047 -0.000105191 - 9 1 -0.000380498 0.000025788 -0.000010108 - 10 1 0.000029973 0.000167522 0.000120676 - 11 1 -0.000240284 -0.000160751 0.000222748 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001922596 RMS 0.000508573 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001050118 RMS 0.000306318 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 15 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.42D-03 DEPred=-1.42D-03 R= 1.00D+00 - TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 2.7941D+00 8.6595D-01 - Trust test= 1.00D+00 RLast= 2.89D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00291 0.02110 0.02208 0.05326 0.05756 - Eigenvalues --- 0.06332 0.06652 0.09961 0.13159 0.15899 - Eigenvalues --- 0.16891 0.17540 0.18700 0.22849 0.26408 - Eigenvalues --- 0.30371 0.37433 0.39686 0.44371 0.45875 - Eigenvalues --- 0.46518 0.47805 0.51379 0.52447 0.57129 - Eigenvalues --- 1.118441000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.66542954D-05 EMin= 2.90566082D-03 - Quartic linear search produced a step of 0.10004. - Iteration 1 RMS(Cart)= 0.00555392 RMS(Int)= 0.00005990 - Iteration 2 RMS(Cart)= 0.00002680 RMS(Int)= 0.00005407 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005407 - Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000045 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85137 -0.00003 -0.00005 0.00031 0.00026 2.85163 - R2 2.24658 -0.00070 0.00002 -0.00053 -0.00050 2.24608 - R3 2.51504 -0.00037 0.00003 -0.00087 -0.00084 2.51421 - R4 2.88821 0.00000 -0.00033 -0.00066 -0.00099 2.88722 - R5 2.05415 -0.00002 0.00019 -0.00041 -0.00022 2.05393 - R6 2.04197 0.00105 -0.00028 0.00267 0.00239 2.04435 - R7 2.04467 0.00010 -0.00008 0.00046 0.00038 2.04505 - R8 2.04804 0.00037 -0.00009 0.00099 0.00090 2.04895 - R9 2.04946 0.00021 -0.00010 0.00054 0.00045 2.04991 - R10 1.80073 -0.00030 0.00004 -0.00078 -0.00075 1.79998 - A1 2.18419 -0.00035 0.00058 -0.00100 -0.00054 2.18364 - A2 1.96785 0.00006 -0.00031 0.00004 -0.00039 1.96746 - A3 2.13104 0.00029 0.00020 0.00093 0.00101 2.13204 - A4 1.95470 0.00044 0.00072 0.00190 0.00251 1.95721 - A5 1.85702 -0.00028 -0.00061 0.00284 0.00207 1.85909 - A6 1.90869 -0.00011 0.00025 -0.00388 -0.00371 1.90499 - A7 1.91409 0.00020 0.00650 0.00251 0.00901 1.92310 - A8 1.95350 -0.00027 -0.00564 -0.00202 -0.00762 1.94589 - A9 1.87152 -0.00000 -0.00088 -0.00123 -0.00199 1.86953 - A10 1.93151 0.00001 -0.00004 0.00201 0.00197 1.93348 - A11 1.92207 0.00015 -0.00005 0.00063 0.00057 1.92264 - A12 1.94025 -0.00003 0.00012 -0.00174 -0.00163 1.93863 - A13 1.89639 -0.00008 0.00011 -0.00066 -0.00055 1.89584 - A14 1.88676 0.00001 -0.00023 0.00010 -0.00012 1.88663 - A15 1.88550 -0.00006 0.00010 -0.00038 -0.00029 1.88522 - A16 1.88345 0.00036 -0.00020 0.00258 0.00238 1.88583 - D1 -0.71412 0.00014 0.00872 -0.00248 0.00624 -0.70788 - D2 1.37714 0.00046 0.01659 0.00347 0.02006 1.39720 - D3 -2.88999 0.00025 0.01535 0.00162 0.01699 -2.87300 - D4 2.44346 0.00039 0.00000 0.00000 -0.00000 2.44346 - D5 -1.74846 0.00071 0.00787 0.00595 0.01381 -1.73465 - D6 0.26759 0.00051 0.00663 0.00411 0.01074 0.27834 - D7 3.11245 -0.00016 0.00345 -0.00295 0.00049 3.11294 - D8 -0.01371 0.00009 -0.00500 -0.00053 -0.00553 -0.01924 - D9 0.98024 0.00003 0.00184 0.00525 0.00711 0.98735 - D10 3.07734 0.00003 0.00191 0.00613 0.00807 3.08540 - D11 -1.11671 0.00003 0.00207 0.00494 0.00704 -1.10968 - D12 -1.07730 -0.00003 -0.00180 -0.00107 -0.00295 -1.08025 - D13 1.01981 -0.00002 -0.00172 -0.00019 -0.00199 1.01781 - D14 3.10894 -0.00002 -0.00156 -0.00139 -0.00302 3.10591 - D15 3.13102 0.00001 -0.00166 0.00008 -0.00153 3.12949 - D16 -1.05506 0.00002 -0.00159 0.00096 -0.00058 -1.05563 - D17 1.03408 0.00002 -0.00142 -0.00024 -0.00161 1.03247 - Item Value Threshold Converged? - Maximum Force 0.001050 0.000450 NO - RMS Force 0.000296 0.000300 YES - Maximum Displacement 0.015789 0.001800 NO - RMS Displacement 0.005551 0.001200 NO - Predicted change in Energy=-1.983456D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.061190 0.258105 -0.007419 - 2 6 0 -1.423080 0.042497 0.158691 - 3 6 0 -2.239128 1.218201 -0.376209 - 4 8 0 0.579643 0.737241 -0.963631 - 5 8 0 0.762168 -0.160751 1.042970 - 6 1 0 -1.666992 -0.863666 -0.389685 - 7 1 0 -1.639430 -0.148348 1.201340 - 8 1 0 -2.005044 1.406626 -1.415846 - 9 1 0 -3.299137 1.005936 -0.292923 - 10 1 0 -2.033143 2.123393 0.184964 - 11 1 0 1.685452 -0.017535 0.857749 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.509019 0.000000 - 3 C 2.519773 1.527852 0.000000 - 4 O 1.188574 2.398578 2.919222 0.000000 - 5 O 1.330461 2.366130 3.594907 2.205936 0.000000 - 6 H 2.095497 1.086894 2.159095 2.817744 2.906442 - 7 H 2.125655 1.081825 2.171579 3.224229 2.406846 - 8 H 2.751744 2.163030 1.082194 2.707985 4.019939 - 9 H 3.454354 2.156793 1.084257 3.945502 4.431700 - 10 H 2.811147 2.168639 1.084766 3.172907 3.710425 - 11 H 1.860839 3.186732 4.295582 2.260515 0.952508 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.744649 0.000000 - 8 H 2.514262 3.066151 0.000000 - 9 H 2.483681 2.513925 1.759599 0.000000 - 10 H 3.063790 2.519690 1.754177 1.754944 0.000000 - 11 H 3.675719 3.345147 4.562591 5.217056 4.343290 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.570293 -0.096810 -0.073732 - 2 6 0 0.724750 0.626997 -0.349605 - 3 6 0 1.927297 -0.091875 0.259851 - 4 8 0 -0.715384 -1.275969 -0.108954 - 5 8 0 -1.571661 0.731684 0.210847 - 6 1 0 0.826306 0.677546 -1.430563 - 7 1 0 0.646553 1.644040 0.010748 - 8 1 0 1.987561 -1.111134 -0.098789 - 9 1 0 2.844018 0.423088 -0.004814 - 10 1 0 1.858193 -0.119008 1.342074 - 11 1 0 -2.356786 0.209876 0.347110 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.8289517 3.8409135 2.9985980 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7011398033 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.42D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999999 -0.001051 -0.000036 -0.000129 Ang= -0.12 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522830. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.845242958 A.U. after 10 cycles - NFock= 10 Conv=0.62D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000010748 0.001250424 0.000295442 - 2 6 0.000155919 0.000149673 0.000612126 - 3 6 0.000029064 -0.000354806 -0.000840249 - 4 8 -0.000141752 -0.000049311 0.000086669 - 5 8 -0.000037337 -0.001009820 -0.000440869 - 6 1 -0.000026107 0.000001762 0.000027251 - 7 1 -0.000042164 -0.000037027 0.000317458 - 8 1 -0.000011598 0.000011644 -0.000012794 - 9 1 -0.000025537 -0.000001355 -0.000004566 - 10 1 0.000008374 0.000003931 -0.000004314 - 11 1 0.000080389 0.000034886 -0.000036154 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001250424 RMS 0.000359554 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001070735 RMS 0.000257502 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 15 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -2.09D-05 DEPred=-1.98D-05 R= 1.05D+00 - TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 2.7941D+00 1.1425D-01 - Trust test= 1.05D+00 RLast= 3.81D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00290 0.01981 0.02219 0.05352 0.05745 - Eigenvalues --- 0.06326 0.06654 0.09996 0.13286 0.15900 - Eigenvalues --- 0.16933 0.17611 0.18780 0.23228 0.26302 - Eigenvalues --- 0.30341 0.37408 0.39639 0.44156 0.45687 - Eigenvalues --- 0.46520 0.47811 0.50753 0.52293 0.57263 - Eigenvalues --- 1.114071000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-6.18156988D-07. - DidBck=F Rises=F RFO-DIIS coefs: 1.06101 -0.06101 - Iteration 1 RMS(Cart)= 0.00072542 RMS(Int)= 0.00000078 - Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000069 - Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000018 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85163 -0.00004 0.00002 -0.00009 -0.00007 2.85156 - R2 2.24608 -0.00015 -0.00003 -0.00008 -0.00011 2.24597 - R3 2.51421 -0.00005 -0.00005 -0.00007 -0.00012 2.51408 - R4 2.88722 0.00004 -0.00006 0.00023 0.00017 2.88740 - R5 2.05393 -0.00001 -0.00001 -0.00007 -0.00009 2.05384 - R6 2.04435 0.00032 0.00015 0.00052 0.00067 2.04502 - R7 2.04505 0.00001 0.00002 0.00001 0.00004 2.04509 - R8 2.04895 0.00002 0.00006 0.00003 0.00008 2.04903 - R9 2.04991 0.00000 0.00003 -0.00004 -0.00001 2.04990 - R10 1.79998 0.00009 -0.00005 0.00022 0.00018 1.80016 - A1 2.18364 -0.00012 -0.00003 -0.00032 -0.00036 2.18329 - A2 1.96746 0.00005 -0.00002 0.00021 0.00019 1.96764 - A3 2.13204 0.00007 0.00006 0.00011 0.00017 2.13222 - A4 1.95721 -0.00013 0.00015 -0.00081 -0.00065 1.95656 - A5 1.85909 0.00008 0.00013 0.00055 0.00067 1.85976 - A6 1.90499 -0.00001 -0.00023 0.00005 -0.00017 1.90481 - A7 1.92310 -0.00040 0.00055 -0.00011 0.00044 1.92354 - A8 1.94589 0.00045 -0.00046 0.00019 -0.00027 1.94561 - A9 1.86953 -0.00001 -0.00012 0.00018 0.00006 1.86958 - A10 1.93348 0.00002 0.00012 -0.00002 0.00010 1.93358 - A11 1.92264 0.00001 0.00003 0.00004 0.00007 1.92271 - A12 1.93863 -0.00001 -0.00010 0.00001 -0.00009 1.93854 - A13 1.89584 -0.00001 -0.00003 -0.00006 -0.00010 1.89574 - A14 1.88663 -0.00001 -0.00001 -0.00002 -0.00002 1.88661 - A15 1.88522 0.00000 -0.00002 0.00005 0.00003 1.88525 - A16 1.88583 -0.00005 0.00015 -0.00039 -0.00025 1.88558 - D1 -0.70788 0.00044 0.00038 -0.00001 0.00037 -0.70750 - D2 1.39720 -0.00007 0.00122 -0.00026 0.00097 1.39816 - D3 -2.87300 -0.00005 0.00104 0.00026 0.00130 -2.87170 - D4 2.44346 0.00107 -0.00000 0.00000 0.00000 2.44346 - D5 -1.73465 0.00056 0.00084 -0.00025 0.00060 -1.73406 - D6 0.27834 0.00058 0.00066 0.00027 0.00093 0.27926 - D7 3.11294 -0.00030 0.00003 0.00078 0.00081 3.11375 - D8 -0.01924 0.00032 -0.00034 0.00079 0.00046 -0.01878 - D9 0.98735 -0.00016 0.00043 0.00067 0.00110 0.98845 - D10 3.08540 -0.00016 0.00049 0.00060 0.00109 3.08650 - D11 -1.10968 -0.00016 0.00043 0.00069 0.00112 -1.10856 - D12 -1.08025 0.00009 -0.00018 0.00056 0.00038 -1.07987 - D13 1.01781 0.00009 -0.00012 0.00050 0.00037 1.01818 - D14 3.10591 0.00009 -0.00018 0.00059 0.00040 3.10632 - D15 3.12949 0.00008 -0.00009 0.00029 0.00020 3.12969 - D16 -1.05563 0.00008 -0.00004 0.00022 0.00019 -1.05545 - D17 1.03247 0.00008 -0.00010 0.00031 0.00022 1.03269 - Item Value Threshold Converged? - Maximum Force 0.000321 0.000450 YES - RMS Force 0.000068 0.000300 YES - Maximum Displacement 0.002416 0.001800 NO - RMS Displacement 0.000725 0.001200 YES - Predicted change in Energy=-3.108787D-07 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.060969 0.258017 -0.007319 - 2 6 0 -1.423222 0.041876 0.158450 - 3 6 0 -2.238756 1.218122 -0.376306 - 4 8 0 0.578987 0.738125 -0.963210 - 5 8 0 0.762088 -0.161034 1.042814 - 6 1 0 -1.667354 -0.864324 -0.389672 - 7 1 0 -1.639682 -0.148652 1.201503 - 8 1 0 -2.005037 1.406341 -1.416082 - 9 1 0 -3.298930 1.006629 -0.292596 - 10 1 0 -2.031865 2.123200 0.184704 - 11 1 0 1.685303 -0.016599 0.857715 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508980 0.000000 - 3 C 2.519263 1.527944 0.000000 - 4 O 1.188517 2.398275 2.917966 0.000000 - 5 O 1.330395 2.366189 3.594584 2.205934 0.000000 - 6 H 2.095936 1.086848 2.159458 2.818304 2.906686 - 7 H 2.125757 1.082180 2.171736 3.224104 2.407038 - 8 H 2.751662 2.163198 1.082213 2.707173 4.019927 - 9 H 3.454089 2.156959 1.084300 3.944624 4.431549 - 10 H 2.809935 2.168650 1.084759 3.170597 3.709481 - 11 H 1.860688 3.186741 4.294832 2.260378 0.952601 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.744932 0.000000 - 8 H 2.514651 3.066470 0.000000 - 9 H 2.484337 2.513983 1.759588 0.000000 - 10 H 3.063997 2.519722 1.754173 1.754993 0.000000 - 11 H 3.676265 3.345318 4.562184 5.216588 4.341546 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.570220 -0.096724 -0.073930 - 2 6 0 0.724564 0.627518 -0.349664 - 3 6 0 1.926816 -0.091910 0.259949 - 4 8 0 -0.714463 -1.275928 -0.109205 - 5 8 0 -1.571924 0.731166 0.210919 - 6 1 0 0.826387 0.679274 -1.430493 - 7 1 0 0.646214 1.644468 0.011979 - 8 1 0 1.987650 -1.110761 -0.099811 - 9 1 0 2.843738 0.423499 -0.003325 - 10 1 0 1.856737 -0.120325 1.342069 - 11 1 0 -2.356588 0.208640 0.347736 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.8289032 3.8420470 2.9993985 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7095989110 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.42D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 1.000000 -0.000227 0.000046 -0.000122 Ang= -0.03 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522830. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.845243308 A.U. after 9 cycles - NFock= 9 Conv=0.49D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000118197 0.001187149 0.000298672 - 2 6 0.000078240 0.000244052 0.000927228 - 3 6 -0.000034490 -0.000424244 -0.000861838 - 4 8 -0.000019501 -0.000012397 0.000009195 - 5 8 0.000110350 -0.000980467 -0.000455364 - 6 1 -0.000013630 0.000002135 -0.000002310 - 7 1 -0.000004468 -0.000020370 0.000074127 - 8 1 -0.000001448 0.000003102 0.000006406 - 9 1 0.000001337 0.000002762 0.000001260 - 10 1 0.000005580 0.000002632 -0.000000929 - 11 1 -0.000003774 -0.000004355 0.000003554 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001187149 RMS 0.000371305 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001093239 RMS 0.000254119 - Search for a local minimum. - Step number 4 out of a maximum of 53 on scan point 15 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - DE= -3.50D-07 DEPred=-3.11D-07 R= 1.13D+00 - Trust test= 1.13D+00 RLast= 3.33D-03 DXMaxT set to 1.66D+00 - ITU= 0 1 1 0 - Eigenvalues --- 0.00286 0.02062 0.02247 0.05363 0.05729 - Eigenvalues --- 0.06331 0.06650 0.09997 0.13144 0.15880 - Eigenvalues --- 0.16936 0.17730 0.18680 0.22855 0.25036 - Eigenvalues --- 0.30277 0.37781 0.39449 0.42681 0.45365 - Eigenvalues --- 0.46654 0.47692 0.48285 0.52236 0.57320 - Eigenvalues --- 1.109981000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 - RFO step: Lambda=-2.71714981D-08. - DidBck=F Rises=F RFO-DIIS coefs: 1.32233 -0.33793 0.01559 - Iteration 1 RMS(Cart)= 0.00020283 RMS(Int)= 0.00000023 - Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000022 - Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85156 0.00001 -0.00003 0.00007 0.00005 2.85160 - R2 2.24597 -0.00002 -0.00003 0.00001 -0.00002 2.24595 - R3 2.51408 0.00001 -0.00003 0.00003 0.00000 2.51409 - R4 2.88740 -0.00001 0.00007 -0.00010 -0.00003 2.88737 - R5 2.05384 0.00000 -0.00003 0.00002 -0.00001 2.05384 - R6 2.04502 0.00008 0.00018 0.00002 0.00020 2.04523 - R7 2.04509 -0.00001 0.00001 -0.00001 -0.00001 2.04508 - R8 2.04903 -0.00000 0.00001 -0.00001 0.00001 2.04904 - R9 2.04990 0.00000 -0.00001 0.00003 0.00002 2.04991 - R10 1.80016 -0.00001 0.00007 -0.00008 -0.00001 1.80014 - A1 2.18329 -0.00002 -0.00011 -0.00000 -0.00011 2.18318 - A2 1.96764 0.00002 0.00007 0.00003 0.00009 1.96774 - A3 2.13222 -0.00000 0.00004 -0.00002 0.00002 2.13223 - A4 1.95656 -0.00001 -0.00025 0.00018 -0.00007 1.95649 - A5 1.85976 0.00003 0.00019 -0.00006 0.00012 1.85988 - A6 1.90481 -0.00003 0.00000 -0.00007 -0.00007 1.90474 - A7 1.92354 -0.00044 0.00000 -0.00004 -0.00004 1.92350 - A8 1.94561 0.00043 0.00003 0.00006 0.00009 1.94571 - A9 1.86958 0.00000 0.00005 -0.00008 -0.00003 1.86955 - A10 1.93358 0.00000 0.00000 0.00001 0.00001 1.93359 - A11 1.92271 0.00000 0.00001 0.00003 0.00004 1.92276 - A12 1.93854 -0.00000 -0.00000 -0.00001 -0.00002 1.93852 - A13 1.89574 -0.00000 -0.00002 0.00003 0.00001 1.89575 - A14 1.88661 -0.00000 -0.00001 -0.00004 -0.00004 1.88657 - A15 1.88525 0.00000 0.00001 -0.00002 -0.00000 1.88525 - A16 1.88558 0.00001 -0.00012 0.00016 0.00004 1.88562 - D1 -0.70750 0.00045 0.00002 -0.00009 -0.00007 -0.70757 - D2 1.39816 -0.00008 -0.00000 -0.00008 -0.00008 1.39809 - D3 -2.87170 -0.00008 0.00015 -0.00024 -0.00009 -2.87179 - D4 2.44346 0.00109 0.00000 0.00000 0.00000 2.44346 - D5 -1.73406 0.00057 -0.00002 0.00002 -0.00001 -1.73406 - D6 0.27926 0.00057 0.00013 -0.00015 -0.00002 0.27925 - D7 3.11375 -0.00031 0.00025 -0.00036 -0.00011 3.11364 - D8 -0.01878 0.00031 0.00023 -0.00028 -0.00004 -0.01882 - D9 0.98845 -0.00018 0.00024 0.00019 0.00044 0.98889 - D10 3.08650 -0.00018 0.00023 0.00026 0.00048 3.08698 - D11 -1.10856 -0.00018 0.00025 0.00025 0.00050 -1.10806 - D12 -1.07987 0.00008 0.00017 0.00018 0.00035 -1.07951 - D13 1.01818 0.00009 0.00015 0.00025 0.00040 1.01858 - D14 3.10632 0.00009 0.00018 0.00024 0.00041 3.10673 - D15 3.12969 0.00009 0.00009 0.00027 0.00036 3.13005 - D16 -1.05545 0.00010 0.00007 0.00034 0.00041 -1.05504 - D17 1.03269 0.00010 0.00010 0.00033 0.00042 1.03311 - Item Value Threshold Converged? - Maximum Force 0.000076 0.000450 YES - RMS Force 0.000014 0.000300 YES - Maximum Displacement 0.000626 0.001800 YES - RMS Displacement 0.000203 0.001200 YES - Predicted change in Energy=-1.918659D-08 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.509 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1885 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.3304 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5279 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0868 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0822 -DE/DX = 0.0001 ! - ! R7 R(3,8) 1.0822 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0843 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0848 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9526 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 125.0931 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 112.7377 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 122.1669 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 112.1024 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 106.5565 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 109.1376 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 110.2106 -DE/DX = -0.0004 ! - ! A8 A(3,2,7) 111.4755 -DE/DX = 0.0004 ! - ! A9 A(6,2,7) 107.1193 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 110.786 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.1633 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.0699 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.6179 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.0949 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.0169 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.0357 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) -40.537 -DE/DX = 0.0004 ! - ! D2 D(4,1,2,6) 80.1089 -DE/DX = -0.0001 ! - ! D3 D(4,1,2,7) -164.5363 -DE/DX = -0.0001 ! - ! D4 D(5,1,2,3) 140.0 -DE/DX = 0.0011 ! - ! D5 D(5,1,2,6) -99.3541 -DE/DX = 0.0006 ! - ! D6 D(5,1,2,7) 16.0007 -DE/DX = 0.0006 ! - ! D7 D(2,1,5,11) 178.4048 -DE/DX = -0.0003 ! - ! D8 D(4,1,5,11) -1.0762 -DE/DX = 0.0003 ! - ! D9 D(1,2,3,8) 56.6339 -DE/DX = -0.0002 ! - ! D10 D(1,2,3,9) 176.8432 -DE/DX = -0.0002 ! - ! D11 D(1,2,3,10) -63.5156 -DE/DX = -0.0002 ! - ! D12 D(6,2,3,8) -61.8717 -DE/DX = 0.0001 ! - ! D13 D(6,2,3,9) 58.3376 -DE/DX = 0.0001 ! - ! D14 D(6,2,3,10) 177.9788 -DE/DX = 0.0001 ! - ! D15 D(7,2,3,8) 179.3181 -DE/DX = 0.0001 ! - ! D16 D(7,2,3,9) -60.4726 -DE/DX = 0.0001 ! - ! D17 D(7,2,3,10) 59.1686 -DE/DX = 0.0001 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02772152 RMS(Int)= 0.02007057 - Iteration 2 RMS(Cart)= 0.00077358 RMS(Int)= 0.02006494 - Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.02006494 - Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.02006494 - Iteration 1 RMS(Cart)= 0.01566800 RMS(Int)= 0.01140693 - Iteration 2 RMS(Cart)= 0.00888506 RMS(Int)= 0.01272960 - Iteration 3 RMS(Cart)= 0.00504579 RMS(Int)= 0.01444497 - Iteration 4 RMS(Cart)= 0.00286775 RMS(Int)= 0.01563244 - Iteration 5 RMS(Cart)= 0.00163059 RMS(Int)= 0.01636054 - Iteration 6 RMS(Cart)= 0.00092737 RMS(Int)= 0.01678933 - Iteration 7 RMS(Cart)= 0.00052750 RMS(Int)= 0.01703760 - Iteration 8 RMS(Cart)= 0.00030007 RMS(Int)= 0.01718018 - Iteration 9 RMS(Cart)= 0.00017071 RMS(Int)= 0.01726171 - Iteration 10 RMS(Cart)= 0.00009712 RMS(Int)= 0.01730823 - Iteration 11 RMS(Cart)= 0.00005525 RMS(Int)= 0.01733474 - Iteration 12 RMS(Cart)= 0.00003143 RMS(Int)= 0.01734984 - Iteration 13 RMS(Cart)= 0.00001788 RMS(Int)= 0.01735843 - Iteration 14 RMS(Cart)= 0.00001017 RMS(Int)= 0.01736332 - Iteration 15 RMS(Cart)= 0.00000579 RMS(Int)= 0.01736610 - Iteration 16 RMS(Cart)= 0.00000329 RMS(Int)= 0.01736768 - Iteration 17 RMS(Cart)= 0.00000187 RMS(Int)= 0.01736858 - Iteration 18 RMS(Cart)= 0.00000107 RMS(Int)= 0.01736910 - Iteration 19 RMS(Cart)= 0.00000061 RMS(Int)= 0.01736939 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.062421 0.311390 0.034476 - 2 6 0 -1.418674 0.078345 0.205262 - 3 6 0 -2.250848 1.210937 -0.394625 - 4 8 0 0.570406 0.813037 -0.915736 - 5 8 0 0.782354 -0.230825 1.014006 - 6 1 0 -1.661136 -0.813177 -0.367193 - 7 1 0 -1.621098 -0.143792 1.245038 - 8 1 0 -1.993889 1.367280 -1.434262 - 9 1 0 -3.306889 0.973113 -0.331126 - 10 1 0 -2.083927 2.141572 0.137403 - 11 1 0 1.703780 -0.106181 0.806758 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.509013 0.000000 - 3 C 2.518834 1.528118 0.000000 - 4 O 1.188529 2.398510 2.896438 0.000000 - 5 O 1.331083 2.365202 3.641872 2.204196 0.000000 - 6 H 2.096816 1.086878 2.108447 2.815182 2.866616 - 7 H 2.122943 1.082337 2.218191 3.222911 2.416099 - 8 H 2.738705 2.163392 1.082273 2.674259 4.031809 - 9 H 3.453084 2.157238 1.084350 3.924386 4.469984 - 10 H 2.822583 2.168888 1.084895 3.149538 3.822600 - 11 H 1.861410 3.185211 4.337880 2.257540 0.952635 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.746129 0.000000 - 8 H 2.450255 3.098541 0.000000 - 9 H 2.429122 2.563915 1.759614 0.000000 - 10 H 3.027195 2.581464 1.754356 1.755121 0.000000 - 11 H 3.633272 3.353851 4.567934 5.250377 4.455015 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.564361 -0.097543 -0.025509 - 2 6 0 0.711378 0.668405 -0.276378 - 3 6 0 1.943197 -0.092356 0.212509 - 4 8 0 -0.680318 -1.277642 -0.106271 - 5 8 0 -1.610932 0.701160 0.170817 - 6 1 0 0.815385 0.754399 -1.354845 - 7 1 0 0.601207 1.671182 0.115735 - 8 1 0 1.983919 -1.080448 -0.227185 - 9 1 0 2.845796 0.444274 -0.057969 - 10 1 0 1.929825 -0.203957 1.291565 - 11 1 0 -2.387419 0.155365 0.252598 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0837715 3.8258508 2.9607313 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.6908232986 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.45D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999900 -0.012043 -0.000722 -0.007426 Ang= -1.62 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522730. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844231857 A.U. after 12 cycles - NFock= 12 Conv=0.50D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.001565584 -0.014161417 -0.007759726 - 2 6 -0.000098684 0.001394954 -0.007033437 - 3 6 -0.000976758 0.003624678 0.007343123 - 4 8 -0.000419982 0.005923746 0.002574746 - 5 8 -0.000849712 0.003298867 0.002315557 - 6 1 0.005011965 -0.004128616 0.003182419 - 7 1 -0.003951172 0.004048745 -0.000474806 - 8 1 0.000778140 -0.000952658 0.000663272 - 9 1 -0.000037432 0.000095227 0.000014511 - 10 1 -0.000803992 0.000872260 -0.000749962 - 11 1 -0.000217958 -0.000015785 -0.000075699 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.014161417 RMS 0.004007648 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006959424 RMS 0.002417719 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 16 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00286 0.02077 0.02245 0.05313 0.05793 - Eigenvalues --- 0.06328 0.06652 0.09996 0.13182 0.15872 - Eigenvalues --- 0.16937 0.17712 0.18690 0.22800 0.25013 - Eigenvalues --- 0.30242 0.37745 0.39436 0.42678 0.45364 - Eigenvalues --- 0.46629 0.47675 0.48281 0.52236 0.57319 - Eigenvalues --- 1.109971000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.55349553D-03 EMin= 2.85757169D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03535424 RMS(Int)= 0.00139595 - Iteration 2 RMS(Cart)= 0.00123339 RMS(Int)= 0.00043162 - Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00043162 - Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000095 - Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000106 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85162 -0.00036 0.00000 0.00018 0.00018 2.85180 - R2 2.24600 0.00026 0.00000 -0.00048 -0.00048 2.24551 - R3 2.51538 -0.00027 0.00000 0.00018 0.00018 2.51556 - R4 2.88772 0.00041 0.00000 -0.00450 -0.00450 2.88322 - R5 2.05390 0.00059 0.00000 0.00190 0.00190 2.05580 - R6 2.04532 -0.00055 0.00000 0.00162 0.00162 2.04694 - R7 2.04520 -0.00059 0.00000 -0.00087 -0.00087 2.04433 - R8 2.04913 0.00002 0.00000 -0.00022 -0.00022 2.04891 - R9 2.05015 0.00026 0.00000 -0.00024 -0.00024 2.04991 - R10 1.80022 -0.00020 0.00000 -0.00064 -0.00064 1.79958 - A1 2.18360 0.00066 0.00000 0.00431 0.00328 2.18689 - A2 1.96564 -0.00100 0.00000 -0.00054 -0.00157 1.96407 - A3 2.12833 0.00087 0.00000 0.00456 0.00352 2.13186 - A4 1.95585 0.00214 0.00000 0.00799 0.00723 1.96308 - A5 1.86087 -0.00475 0.00000 -0.00765 -0.00875 1.85212 - A6 1.90074 0.00303 0.00000 0.00349 0.00291 1.90365 - A7 1.85428 0.00678 0.00000 0.06556 0.06570 1.91998 - A8 2.01241 -0.00696 0.00000 -0.05569 -0.05536 1.95705 - A9 1.87121 -0.00026 0.00000 -0.00978 -0.00886 1.86235 - A10 1.93358 -0.00227 0.00000 -0.00020 -0.00020 1.93338 - A11 1.92284 0.00012 0.00000 0.00026 0.00026 1.92309 - A12 1.93851 0.00236 0.00000 0.00105 0.00105 1.93956 - A13 1.89564 0.00070 0.00000 0.00109 0.00109 1.89673 - A14 1.88665 -0.00010 0.00000 -0.00282 -0.00282 1.88383 - A15 1.88521 -0.00080 0.00000 0.00060 0.00060 1.88581 - A16 1.88573 -0.00020 0.00000 0.00047 0.00047 1.88620 - D1 -0.63588 -0.00077 0.00000 0.08331 0.08333 -0.55255 - D2 1.38599 0.00567 0.00000 0.16174 0.16161 1.54760 - D3 -2.88341 0.00439 0.00000 0.14807 0.14820 -2.73521 - D4 2.61799 -0.00613 0.00000 0.00000 0.00000 2.61800 - D5 -1.64332 0.00032 0.00000 0.07843 0.07829 -1.56504 - D6 0.37046 -0.00097 0.00000 0.06476 0.06487 0.43534 - D7 3.06407 0.00253 0.00000 0.03333 0.03334 3.09741 - D8 0.03070 -0.00262 0.00000 -0.04696 -0.04697 -0.01627 - D9 0.95941 -0.00012 0.00000 0.02537 0.02551 0.98492 - D10 3.05741 -0.00064 0.00000 0.02677 0.02692 3.08433 - D11 -1.13763 -0.00005 0.00000 0.02836 0.02851 -1.10912 - D12 -1.06645 0.00043 0.00000 -0.00857 -0.00915 -1.07561 - D13 1.03155 -0.00008 0.00000 -0.00717 -0.00775 1.02380 - D14 3.11970 0.00051 0.00000 -0.00558 -0.00616 3.11354 - D15 -3.13637 0.00014 0.00000 -0.00920 -0.00877 3.13805 - D16 -1.03837 -0.00038 0.00000 -0.00780 -0.00736 -1.04573 - D17 1.04979 0.00021 0.00000 -0.00621 -0.00578 1.04401 - Item Value Threshold Converged? - Maximum Force 0.005236 0.000450 NO - RMS Force 0.001978 0.000300 NO - Maximum Displacement 0.123358 0.001800 NO - RMS Displacement 0.035370 0.001200 NO - Predicted change in Energy=-1.379417D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.064270 0.297404 0.020807 - 2 6 0 -1.418614 0.070587 0.185167 - 3 6 0 -2.250936 1.208328 -0.398486 - 4 8 0 0.574166 0.878316 -0.881713 - 5 8 0 0.777058 -0.261842 0.996106 - 6 1 0 -1.641532 -0.858486 -0.335042 - 7 1 0 -1.636775 -0.098935 1.232534 - 8 1 0 -2.013383 1.360939 -1.442802 - 9 1 0 -3.307608 0.981168 -0.312410 - 10 1 0 -2.063415 2.139042 0.126226 - 11 1 0 1.699270 -0.114821 0.809614 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.509108 0.000000 - 3 C 2.523047 1.525734 0.000000 - 4 O 1.188273 2.400381 2.885067 0.000000 - 5 O 1.331177 2.364129 3.643492 2.206203 0.000000 - 6 H 2.091046 1.087882 2.155718 2.867864 2.824450 - 7 H 2.125776 1.083194 2.178613 3.211435 2.430849 - 8 H 2.754978 2.160797 1.081812 2.691311 4.045770 - 9 H 3.456606 2.155235 1.084235 3.924646 4.465622 - 10 H 2.815988 2.167429 1.084766 3.092282 3.819584 - 11 H 1.861551 3.185202 4.337552 2.261143 0.952297 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.741906 0.000000 - 8 H 2.508238 3.070910 0.000000 - 9 H 2.482065 2.518959 1.759838 0.000000 - 10 H 3.062014 2.532682 1.752084 1.755304 0.000000 - 11 H 3.608910 3.362783 4.586397 5.246804 4.439000 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.568050 -0.097777 -0.050246 - 2 6 0 0.710634 0.675006 -0.262806 - 3 6 0 1.942505 -0.096803 0.200514 - 4 8 0 -0.671533 -1.280572 -0.098001 - 5 8 0 -1.613469 0.696380 0.169857 - 6 1 0 0.772663 0.868190 -1.331600 - 7 1 0 0.626440 1.639226 0.223507 - 8 1 0 2.003137 -1.056297 -0.295483 - 9 1 0 2.842113 0.466222 -0.021467 - 10 1 0 1.912873 -0.274966 1.270139 - 11 1 0 -2.387752 0.148605 0.255286 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0831589 3.8345114 2.9588248 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7044251225 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.49D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999954 -0.009515 -0.000323 -0.001166 Ang= -1.10 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522744. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.845661944 A.U. after 12 cycles - NFock= 12 Conv=0.77D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000063737 -0.000487872 -0.000193440 - 2 6 0.000631756 -0.000569502 -0.000200849 - 3 6 -0.000069087 0.000365976 0.000288159 - 4 8 -0.000007073 0.000694321 0.000405317 - 5 8 -0.000697623 -0.000439995 -0.000298269 - 6 1 0.000145840 -0.000202245 0.000710833 - 7 1 -0.000062646 0.000667274 -0.000309668 - 8 1 -0.000045690 -0.000010797 -0.000209018 - 9 1 -0.000094872 -0.000043830 -0.000063550 - 10 1 -0.000040202 -0.000083637 -0.000050013 - 11 1 0.000175858 0.000110309 -0.000079502 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000710833 RMS 0.000344419 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000618687 RMS 0.000255446 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 16 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.43D-03 DEPred=-1.38D-03 R= 1.04D+00 - TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 2.7941D+00 8.4255D-01 - Trust test= 1.04D+00 RLast= 2.81D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00286 0.01948 0.02243 0.05353 0.05768 - Eigenvalues --- 0.06334 0.06643 0.10036 0.13191 0.15872 - Eigenvalues --- 0.16936 0.17750 0.18754 0.22778 0.24978 - Eigenvalues --- 0.30274 0.37743 0.39454 0.42689 0.45365 - Eigenvalues --- 0.46649 0.47719 0.48285 0.52215 0.57317 - Eigenvalues --- 1.110011000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.21948492D-05 EMin= 2.85815156D-03 - Quartic linear search produced a step of 0.14405. - Iteration 1 RMS(Cart)= 0.00794375 RMS(Int)= 0.00009885 - Iteration 2 RMS(Cart)= 0.00005688 RMS(Int)= 0.00007811 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007811 - Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000031 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85180 -0.00046 0.00003 -0.00104 -0.00101 2.85079 - R2 2.24551 0.00003 -0.00007 0.00000 -0.00007 2.24544 - R3 2.51556 -0.00042 0.00003 -0.00068 -0.00065 2.51491 - R4 2.88322 0.00032 -0.00065 0.00155 0.00090 2.88412 - R5 2.05580 -0.00020 0.00027 -0.00104 -0.00076 2.05504 - R6 2.04694 -0.00039 0.00023 -0.00035 -0.00011 2.04683 - R7 2.04433 0.00019 -0.00013 0.00065 0.00052 2.04485 - R8 2.04891 0.00010 -0.00003 0.00024 0.00021 2.04912 - R9 2.04991 -0.00010 -0.00004 -0.00072 -0.00076 2.04915 - R10 1.79958 0.00020 -0.00009 0.00053 0.00043 1.80001 - A1 2.18689 0.00035 0.00047 0.00213 0.00242 2.18931 - A2 1.96407 -0.00059 -0.00023 -0.00232 -0.00272 1.96135 - A3 2.13186 0.00025 0.00051 0.00024 0.00057 2.13243 - A4 1.96308 0.00022 0.00104 -0.00034 0.00054 1.96362 - A5 1.85212 -0.00008 -0.00126 0.00755 0.00609 1.85820 - A6 1.90365 -0.00003 0.00042 -0.00507 -0.00477 1.89888 - A7 1.91998 0.00021 0.00947 0.00043 0.00989 1.92987 - A8 1.95705 -0.00031 -0.00797 -0.00182 -0.00976 1.94729 - A9 1.86235 -0.00002 -0.00128 -0.00025 -0.00135 1.86100 - A10 1.93338 0.00003 -0.00003 0.00228 0.00225 1.93563 - A11 1.92309 -0.00001 0.00004 -0.00057 -0.00053 1.92256 - A12 1.93956 0.00004 0.00015 -0.00189 -0.00174 1.93781 - A13 1.89673 -0.00007 0.00016 -0.00116 -0.00100 1.89573 - A14 1.88383 0.00000 -0.00041 0.00063 0.00022 1.88406 - A15 1.88581 0.00000 0.00009 0.00071 0.00079 1.88660 - A16 1.88620 -0.00014 0.00007 -0.00048 -0.00042 1.88578 - D1 -0.55255 0.00028 0.01200 0.00178 0.01379 -0.53876 - D2 1.54760 0.00062 0.02328 0.00700 0.03028 1.57788 - D3 -2.73521 0.00054 0.02135 0.00817 0.02953 -2.70568 - D4 2.61800 0.00016 0.00000 0.00000 -0.00000 2.61800 - D5 -1.56504 0.00049 0.01128 0.00522 0.01648 -1.54855 - D6 0.43534 0.00042 0.00935 0.00639 0.01574 0.45108 - D7 3.09741 0.00010 0.00480 0.00336 0.00816 3.10557 - D8 -0.01627 -0.00002 -0.00677 0.00161 -0.00515 -0.02143 - D9 0.98492 0.00014 0.00368 0.00551 0.00921 0.99413 - D10 3.08433 0.00007 0.00388 0.00516 0.00906 3.09339 - D11 -1.10912 0.00009 0.00411 0.00445 0.00858 -1.10054 - D12 -1.07561 -0.00004 -0.00132 -0.00403 -0.00545 -1.08106 - D13 1.02380 -0.00011 -0.00112 -0.00437 -0.00559 1.01821 - D14 3.11354 -0.00009 -0.00089 -0.00508 -0.00607 3.10746 - D15 3.13805 0.00003 -0.00126 -0.00284 -0.00402 3.13403 - D16 -1.04573 -0.00004 -0.00106 -0.00318 -0.00417 -1.04989 - D17 1.04401 -0.00002 -0.00083 -0.00389 -0.00464 1.03937 - Item Value Threshold Converged? - Maximum Force 0.000629 0.000450 NO - RMS Force 0.000256 0.000300 YES - Maximum Displacement 0.025171 0.001800 NO - RMS Displacement 0.007946 0.001200 NO - Predicted change in Energy=-3.347111D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.064925 0.295754 0.017594 - 2 6 0 -1.417484 0.067639 0.179498 - 3 6 0 -2.250713 1.207456 -0.400037 - 4 8 0 0.576999 0.891636 -0.873817 - 5 8 0 0.773794 -0.268417 0.992441 - 6 1 0 -1.642836 -0.867101 -0.328527 - 7 1 0 -1.633763 -0.090058 1.229037 - 8 1 0 -2.020770 1.360555 -1.446268 - 9 1 0 -3.307395 0.982495 -0.307157 - 10 1 0 -2.056866 2.136697 0.124158 - 11 1 0 1.696609 -0.114957 0.813078 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508571 0.000000 - 3 C 2.523450 1.526209 0.000000 - 4 O 1.188237 2.401334 2.884470 0.000000 - 5 O 1.330831 2.361252 3.642093 2.206211 0.000000 - 6 H 2.094870 1.087479 2.162964 2.884122 2.818418 - 7 H 2.121789 1.083133 2.172108 3.205181 2.425721 - 8 H 2.761669 2.163030 1.082087 2.701108 4.050980 - 9 H 3.456822 2.155356 1.084348 3.926560 4.462044 - 10 H 2.811125 2.166304 1.084364 3.079509 3.814594 - 11 H 1.861148 3.183134 4.336102 2.261055 0.952527 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.740656 0.000000 - 8 H 2.520839 3.067786 0.000000 - 9 H 2.488417 2.512232 1.759519 0.000000 - 10 H 3.065803 2.521550 1.752123 1.755573 0.000000 - 11 H 3.608444 3.356340 4.593548 5.243985 4.430929 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.568440 -0.098457 -0.054747 - 2 6 0 0.709693 0.675893 -0.261012 - 3 6 0 1.942285 -0.098070 0.198349 - 4 8 0 -0.671666 -1.281460 -0.096632 - 5 8 0 -1.611944 0.696564 0.169200 - 6 1 0 0.769808 0.893881 -1.324722 - 7 1 0 0.626021 1.629120 0.246466 - 8 1 0 2.011171 -1.051100 -0.309490 - 9 1 0 2.840770 0.471647 -0.011309 - 10 1 0 1.906236 -0.289673 1.265042 - 11 1 0 -2.386356 0.149097 0.257933 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0753301 3.8386863 2.9594395 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7239704287 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.50D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999998 -0.001994 0.000041 -0.000038 Ang= -0.23 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522787. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.845696979 A.U. after 11 cycles - NFock= 11 Conv=0.50D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000220367 0.000987987 0.000462897 - 2 6 0.000045256 0.000303686 0.000961591 - 3 6 0.000008527 -0.000601226 -0.000807882 - 4 8 -0.000022110 0.000048944 0.000022561 - 5 8 0.000199046 -0.000938533 -0.000539293 - 6 1 -0.000066048 0.000080712 0.000047840 - 7 1 0.000112588 0.000022657 -0.000141262 - 8 1 0.000003783 0.000002057 -0.000068683 - 9 1 -0.000037452 0.000014903 -0.000005395 - 10 1 -0.000003172 0.000083517 0.000036634 - 11 1 -0.000020051 -0.000004704 0.000030993 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000987987 RMS 0.000371288 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001107665 RMS 0.000262222 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 16 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -3.50D-05 DEPred=-3.35D-05 R= 1.05D+00 - TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 2.7941D+00 1.7149D-01 - Trust test= 1.05D+00 RLast= 5.72D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00286 0.01816 0.02242 0.05360 0.05758 - Eigenvalues --- 0.06326 0.06647 0.10040 0.13431 0.15910 - Eigenvalues --- 0.16936 0.17750 0.18775 0.22710 0.25130 - Eigenvalues --- 0.30285 0.37768 0.39462 0.42668 0.45430 - Eigenvalues --- 0.46674 0.47611 0.48297 0.52422 0.57325 - Eigenvalues --- 1.110011000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-6.05232251D-07. - DidBck=F Rises=F RFO-DIIS coefs: 1.05293 -0.05293 - Iteration 1 RMS(Cart)= 0.00074858 RMS(Int)= 0.00000109 - Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000100 - Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000020 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85079 -0.00005 -0.00005 -0.00011 -0.00016 2.85063 - R2 2.24544 -0.00000 -0.00000 0.00001 0.00001 2.24545 - R3 2.51491 0.00012 -0.00003 0.00026 0.00023 2.51514 - R4 2.88412 -0.00004 0.00005 -0.00016 -0.00011 2.88401 - R5 2.05504 -0.00008 -0.00004 -0.00018 -0.00022 2.05481 - R6 2.04683 -0.00016 -0.00001 -0.00027 -0.00027 2.04655 - R7 2.04485 0.00007 0.00003 0.00013 0.00016 2.04501 - R8 2.04912 0.00003 0.00001 0.00006 0.00007 2.04919 - R9 2.04915 0.00009 -0.00004 0.00021 0.00017 2.04932 - R10 1.80001 -0.00003 0.00002 -0.00009 -0.00007 1.79995 - A1 2.18931 -0.00005 0.00013 -0.00020 -0.00007 2.18924 - A2 1.96135 0.00006 -0.00014 0.00026 0.00012 1.96146 - A3 2.13243 -0.00001 0.00003 -0.00006 -0.00003 2.13240 - A4 1.96362 0.00006 0.00003 0.00015 0.00018 1.96380 - A5 1.85820 0.00008 0.00032 0.00052 0.00084 1.85904 - A6 1.89888 -0.00012 -0.00025 -0.00063 -0.00089 1.89799 - A7 1.92987 -0.00051 0.00052 -0.00061 -0.00009 1.92979 - A8 1.94729 0.00047 -0.00052 0.00058 0.00006 1.94735 - A9 1.86100 0.00001 -0.00007 -0.00002 -0.00009 1.86091 - A10 1.93563 -0.00001 0.00012 -0.00016 -0.00004 1.93559 - A11 1.92256 0.00003 -0.00003 0.00015 0.00012 1.92268 - A12 1.93781 0.00002 -0.00009 0.00029 0.00020 1.93801 - A13 1.89573 -0.00002 -0.00005 -0.00008 -0.00014 1.89560 - A14 1.88406 -0.00000 0.00001 -0.00004 -0.00003 1.88403 - A15 1.88660 -0.00003 0.00004 -0.00017 -0.00013 1.88647 - A16 1.88578 0.00004 -0.00002 0.00019 0.00017 1.88595 - D1 -0.53876 0.00050 0.00073 0.00039 0.00112 -0.53764 - D2 1.57788 -0.00005 0.00160 0.00008 0.00168 1.57956 - D3 -2.70568 -0.00006 0.00156 0.00001 0.00157 -2.70411 - D4 2.61800 0.00111 -0.00000 0.00000 -0.00000 2.61799 - D5 -1.54855 0.00056 0.00087 -0.00032 0.00056 -1.54800 - D6 0.45108 0.00055 0.00083 -0.00038 0.00045 0.45152 - D7 3.10557 -0.00028 0.00043 0.00064 0.00107 3.10664 - D8 -0.02143 0.00030 -0.00027 0.00026 -0.00001 -0.02144 - D9 0.99413 -0.00014 0.00049 0.00083 0.00132 0.99545 - D10 3.09339 -0.00015 0.00048 0.00072 0.00120 3.09459 - D11 -1.10054 -0.00015 0.00045 0.00080 0.00125 -1.09929 - D12 -1.08106 0.00007 -0.00029 0.00049 0.00020 -1.08086 - D13 1.01821 0.00006 -0.00030 0.00038 0.00008 1.01829 - D14 3.10746 0.00006 -0.00032 0.00045 0.00013 3.10759 - D15 3.13403 0.00009 -0.00021 0.00054 0.00033 3.13436 - D16 -1.04989 0.00008 -0.00022 0.00044 0.00022 -1.04968 - D17 1.03937 0.00009 -0.00025 0.00051 0.00026 1.03963 - Item Value Threshold Converged? - Maximum Force 0.000163 0.000450 YES - RMS Force 0.000052 0.000300 YES - Maximum Displacement 0.001950 0.001800 NO - RMS Displacement 0.000749 0.001200 YES - Predicted change in Energy=-3.000067D-07 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.064934 0.295543 0.017513 - 2 6 0 -1.417430 0.067446 0.179062 - 3 6 0 -2.250702 1.207339 -0.400107 - 4 8 0 0.577038 0.892667 -0.873053 - 5 8 0 0.773801 -0.269014 0.992305 - 6 1 0 -1.643488 -0.867199 -0.328570 - 7 1 0 -1.633004 -0.090046 1.228628 - 8 1 0 -2.021585 1.359964 -1.446676 - 9 1 0 -3.307452 0.982875 -0.306367 - 10 1 0 -2.056205 2.136854 0.123550 - 11 1 0 1.696593 -0.114730 0.813716 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508486 0.000000 - 3 C 2.523479 1.526150 0.000000 - 4 O 1.188241 2.401216 2.884234 0.000000 - 5 O 1.330953 2.361369 3.642259 2.206305 0.000000 - 6 H 2.095340 1.087361 2.162761 2.885191 2.818834 - 7 H 2.120960 1.082989 2.171989 3.204227 2.424992 - 8 H 2.762319 2.163014 1.082173 2.701897 4.051713 - 9 H 3.456923 2.155420 1.084386 3.926644 4.462108 - 10 H 2.810854 2.166463 1.084455 3.078179 3.814691 - 11 H 1.861336 3.183255 4.336170 2.261293 0.952492 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.740386 0.000000 - 8 H 2.520590 3.067699 0.000000 - 9 H 2.488382 2.512200 1.759533 0.000000 - 10 H 3.065792 2.521781 1.752246 1.755595 0.000000 - 11 H 3.609317 3.355439 4.594447 5.244024 4.430513 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.568449 -0.098455 -0.055125 - 2 6 0 0.709630 0.675971 -0.260815 - 3 6 0 1.942277 -0.097959 0.198256 - 4 8 0 -0.671363 -1.281506 -0.096552 - 5 8 0 -1.612186 0.696389 0.169091 - 6 1 0 0.770393 0.895385 -1.324074 - 7 1 0 0.625170 1.628400 0.247722 - 8 1 0 2.012058 -1.050235 -0.311057 - 9 1 0 2.840703 0.472467 -0.009920 - 10 1 0 1.905765 -0.291281 1.264716 - 11 1 0 -2.386444 0.148860 0.258406 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0760614 3.8385827 2.9593463 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7230577931 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.50D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000162 0.000030 -0.000065 Ang= -0.02 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522787. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.845697317 A.U. after 9 cycles - NFock= 9 Conv=0.46D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000110759 0.001093694 0.000459480 - 2 6 0.000050157 0.000312319 0.001038506 - 3 6 -0.000001092 -0.000498202 -0.000866860 - 4 8 -0.000001519 -0.000003918 0.000017116 - 5 8 0.000077529 -0.000940792 -0.000602182 - 6 1 -0.000025749 0.000012643 -0.000000222 - 7 1 0.000016050 0.000001275 -0.000039132 - 8 1 -0.000002109 0.000004343 -0.000011415 - 9 1 -0.000006519 -0.000002870 -0.000000127 - 10 1 0.000001757 0.000019058 0.000007391 - 11 1 0.000002254 0.000002451 -0.000002555 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001093694 RMS 0.000383566 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001132291 RMS 0.000263047 - Search for a local minimum. - Step number 4 out of a maximum of 53 on scan point 16 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - DE= -3.37D-07 DEPred=-3.00D-07 R= 1.12D+00 - Trust test= 1.12D+00 RLast= 3.90D-03 DXMaxT set to 1.66D+00 - ITU= 0 1 1 0 - Eigenvalues --- 0.00285 0.01812 0.02238 0.05344 0.05738 - Eigenvalues --- 0.06313 0.06640 0.10033 0.12235 0.15730 - Eigenvalues --- 0.16962 0.17742 0.18723 0.22975 0.25417 - Eigenvalues --- 0.30338 0.37811 0.39540 0.42205 0.44693 - Eigenvalues --- 0.46785 0.46872 0.48232 0.52654 0.57312 - Eigenvalues --- 1.110981000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 - RFO step: Lambda=-2.21197503D-08. - DidBck=F Rises=F RFO-DIIS coefs: 1.17747 -0.18245 0.00498 - Iteration 1 RMS(Cart)= 0.00013298 RMS(Int)= 0.00000016 - Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 - Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000018 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85063 0.00000 -0.00002 0.00004 0.00001 2.85064 - R2 2.24545 -0.00002 0.00000 -0.00001 -0.00001 2.24544 - R3 2.51514 -0.00000 0.00004 -0.00004 0.00000 2.51514 - R4 2.88401 -0.00002 -0.00002 -0.00002 -0.00004 2.88397 - R5 2.05481 -0.00001 -0.00004 0.00001 -0.00002 2.05479 - R6 2.04655 -0.00004 -0.00005 -0.00006 -0.00010 2.04645 - R7 2.04501 0.00001 0.00003 0.00000 0.00003 2.04504 - R8 2.04919 0.00001 0.00001 0.00000 0.00002 2.04921 - R9 2.04932 0.00002 0.00003 0.00001 0.00005 2.04937 - R10 1.79995 0.00000 -0.00001 0.00002 0.00001 1.79996 - A1 2.18924 0.00001 -0.00002 0.00006 0.00004 2.18927 - A2 1.96146 -0.00000 0.00003 -0.00003 -0.00000 1.96146 - A3 2.13240 -0.00001 -0.00001 -0.00003 -0.00003 2.13237 - A4 1.96380 -0.00001 0.00003 -0.00008 -0.00005 1.96375 - A5 1.85904 0.00004 0.00012 0.00013 0.00025 1.85929 - A6 1.89799 -0.00003 -0.00013 0.00006 -0.00008 1.89791 - A7 1.92979 -0.00046 -0.00006 -0.00010 -0.00017 1.92962 - A8 1.94735 0.00045 0.00006 0.00001 0.00007 1.94742 - A9 1.86091 0.00000 -0.00001 -0.00001 -0.00001 1.86089 - A10 1.93559 0.00001 -0.00002 0.00005 0.00003 1.93562 - A11 1.92268 -0.00000 0.00002 -0.00005 -0.00002 1.92266 - A12 1.93801 0.00000 0.00004 0.00002 0.00006 1.93808 - A13 1.89560 -0.00000 -0.00002 -0.00002 -0.00003 1.89556 - A14 1.88403 -0.00000 -0.00001 -0.00002 -0.00003 1.88400 - A15 1.88647 -0.00000 -0.00003 0.00001 -0.00001 1.88646 - A16 1.88595 -0.00001 0.00003 -0.00007 -0.00004 1.88591 - D1 -0.53764 0.00047 0.00013 0.00004 0.00017 -0.53746 - D2 1.57956 -0.00008 0.00015 -0.00004 0.00010 1.57966 - D3 -2.70411 -0.00007 0.00013 0.00004 0.00018 -2.70393 - D4 2.61799 0.00113 -0.00000 0.00000 -0.00000 2.61799 - D5 -1.54800 0.00058 0.00002 -0.00008 -0.00007 -1.54807 - D6 0.45152 0.00059 0.00000 0.00000 0.00000 0.45153 - D7 3.10664 -0.00032 0.00015 -0.00001 0.00014 3.10679 - D8 -0.02144 0.00032 0.00002 -0.00005 -0.00002 -0.02146 - D9 0.99545 -0.00019 0.00019 0.00001 0.00020 0.99564 - D10 3.09459 -0.00019 0.00017 -0.00001 0.00016 3.09475 - D11 -1.09929 -0.00019 0.00018 -0.00001 0.00017 -1.09912 - D12 -1.08086 0.00009 0.00006 -0.00004 0.00003 -1.08083 - D13 1.01829 0.00009 0.00004 -0.00005 -0.00001 1.01828 - D14 3.10759 0.00009 0.00005 -0.00006 -0.00000 3.10759 - D15 3.13436 0.00010 0.00008 0.00003 0.00011 3.13447 - D16 -1.04968 0.00010 0.00006 0.00001 0.00007 -1.04960 - D17 1.03963 0.00010 0.00007 0.00001 0.00008 1.03971 - Item Value Threshold Converged? - Maximum Force 0.000041 0.000450 YES - RMS Force 0.000011 0.000300 YES - Maximum Displacement 0.000474 0.001800 YES - RMS Displacement 0.000133 0.001200 YES - Predicted change in Energy=-1.291899D-08 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5085 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1882 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.331 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5261 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0874 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.083 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.0822 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0844 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0845 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9525 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 125.434 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 112.3835 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 122.1775 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 112.5172 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 106.5153 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 108.7467 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 110.5687 -DE/DX = -0.0005 ! - ! A8 A(3,2,7) 111.5751 -DE/DX = 0.0004 ! - ! A9 A(6,2,7) 106.6221 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 110.901 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.1616 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.04 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.6096 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 107.9467 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.0869 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.057 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) -30.8042 -DE/DX = 0.0005 ! - ! D2 D(4,1,2,6) 90.5019 -DE/DX = -0.0001 ! - ! D3 D(4,1,2,7) -154.9339 -DE/DX = -0.0001 ! - ! D4 D(5,1,2,3) 150.0001 -DE/DX = 0.0011 ! - ! D5 D(5,1,2,6) -88.6938 -DE/DX = 0.0006 ! - ! D6 D(5,1,2,7) 25.8704 -DE/DX = 0.0006 ! - ! D7 D(2,1,5,11) 177.9976 -DE/DX = -0.0003 ! - ! D8 D(4,1,5,11) -1.2282 -DE/DX = 0.0003 ! - ! D9 D(1,2,3,8) 57.0349 -DE/DX = -0.0002 ! - ! D10 D(1,2,3,9) 177.3071 -DE/DX = -0.0002 ! - ! D11 D(1,2,3,10) -62.9846 -DE/DX = -0.0002 ! - ! D12 D(6,2,3,8) -61.9286 -DE/DX = 0.0001 ! - ! D13 D(6,2,3,9) 58.3436 -DE/DX = 0.0001 ! - ! D14 D(6,2,3,10) 178.052 -DE/DX = 0.0001 ! - ! D15 D(7,2,3,8) 179.5858 -DE/DX = 0.0001 ! - ! D16 D(7,2,3,9) -60.142 -DE/DX = 0.0001 ! - ! D17 D(7,2,3,10) 59.5664 -DE/DX = 0.0001 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02762072 RMS(Int)= 0.02007190 - Iteration 2 RMS(Cart)= 0.00079034 RMS(Int)= 0.02006623 - Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.02006623 - Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.02006623 - Iteration 1 RMS(Cart)= 0.01563183 RMS(Int)= 0.01140912 - Iteration 2 RMS(Cart)= 0.00887294 RMS(Int)= 0.01273177 - Iteration 3 RMS(Cart)= 0.00504185 RMS(Int)= 0.01444761 - Iteration 4 RMS(Cart)= 0.00286654 RMS(Int)= 0.01563558 - Iteration 5 RMS(Cart)= 0.00163028 RMS(Int)= 0.01636404 - Iteration 6 RMS(Cart)= 0.00092734 RMS(Int)= 0.01679308 - Iteration 7 RMS(Cart)= 0.00052754 RMS(Int)= 0.01704151 - Iteration 8 RMS(Cart)= 0.00030013 RMS(Int)= 0.01718419 - Iteration 9 RMS(Cart)= 0.00017075 RMS(Int)= 0.01726578 - Iteration 10 RMS(Cart)= 0.00009715 RMS(Int)= 0.01731234 - Iteration 11 RMS(Cart)= 0.00005527 RMS(Int)= 0.01733887 - Iteration 12 RMS(Cart)= 0.00003145 RMS(Int)= 0.01735398 - Iteration 13 RMS(Cart)= 0.00001789 RMS(Int)= 0.01736258 - Iteration 14 RMS(Cart)= 0.00001018 RMS(Int)= 0.01736748 - Iteration 15 RMS(Cart)= 0.00000579 RMS(Int)= 0.01737026 - Iteration 16 RMS(Cart)= 0.00000329 RMS(Int)= 0.01737185 - Iteration 17 RMS(Cart)= 0.00000187 RMS(Int)= 0.01737275 - Iteration 18 RMS(Cart)= 0.00000107 RMS(Int)= 0.01737326 - Iteration 19 RMS(Cart)= 0.00000061 RMS(Int)= 0.01737356 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.065621 0.346160 0.064996 - 2 6 0 -1.414375 0.103825 0.227648 - 3 6 0 -2.259224 1.199053 -0.417608 - 4 8 0 0.570458 0.962498 -0.816602 - 5 8 0 0.788495 -0.332648 0.953786 - 6 1 0 -1.638836 -0.816932 -0.305479 - 7 1 0 -1.619097 -0.084529 1.274287 - 8 1 0 -2.002559 1.319804 -1.462037 - 9 1 0 -3.312189 0.949529 -0.346767 - 10 1 0 -2.105055 2.152009 0.076836 - 11 1 0 1.709259 -0.197070 0.750940 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508499 0.000000 - 3 C 2.522941 1.526318 0.000000 - 4 O 1.188254 2.401528 2.867447 0.000000 - 5 O 1.331644 2.360174 3.676332 2.204364 0.000000 - 6 H 2.096475 1.087383 2.112262 2.882464 2.777087 - 7 H 2.118054 1.082978 2.218074 3.203472 2.441471 - 8 H 2.749032 2.163238 1.082262 2.676690 4.044352 - 9 H 3.455893 2.155659 1.084443 3.910992 4.488989 - 10 H 2.823662 2.166758 1.084605 3.061297 3.913464 - 11 H 1.862033 3.181425 4.366179 2.258020 0.952542 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.741397 0.000000 - 8 H 2.456738 3.099462 0.000000 - 9 H 2.433557 2.561962 1.759563 0.000000 - 10 H 3.029544 2.583050 1.752484 1.755725 0.000000 - 11 H 3.565107 3.371129 4.579931 5.266364 4.530076 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.564101 -0.099358 -0.004690 - 2 6 0 0.699501 0.703895 -0.188160 - 3 6 0 1.954167 -0.097310 0.148784 - 4 8 0 -0.646694 -1.282102 -0.083697 - 5 8 0 -1.640030 0.674989 0.121966 - 6 1 0 0.761309 0.948474 -1.245876 - 7 1 0 0.591025 1.641705 0.342487 - 8 1 0 1.994125 -1.012592 -0.427371 - 9 1 0 2.840974 0.487594 -0.069107 - 10 1 0 1.975976 -0.362913 1.200139 - 11 1 0 -2.407017 0.111278 0.157977 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.2838441 3.8280752 2.9313530 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7272390283 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.56D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999952 -0.008157 -0.000828 -0.005301 Ang= -1.12 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522717. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844648681 A.U. after 12 cycles - NFock= 12 Conv=0.54D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.001361206 -0.013244739 -0.009685720 - 2 6 0.000059890 0.000429185 -0.006501086 - 3 6 -0.000871786 0.004058345 0.007324234 - 4 8 -0.000428954 0.005524857 0.003300280 - 5 8 -0.000726202 0.003025498 0.002928115 - 6 1 0.005059354 -0.003724046 0.003318095 - 7 1 -0.004163104 0.003877763 -0.000570705 - 8 1 0.000777464 -0.000936710 0.000661648 - 9 1 -0.000020751 0.000056547 0.000040539 - 10 1 -0.000813885 0.000844298 -0.000804634 - 11 1 -0.000233232 0.000089003 -0.000010765 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013244739 RMS 0.004013047 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006966877 RMS 0.002437710 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 17 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00285 0.01817 0.02239 0.05290 0.05800 - Eigenvalues --- 0.06311 0.06643 0.09997 0.12289 0.15720 - Eigenvalues --- 0.16960 0.17727 0.18733 0.22941 0.25371 - Eigenvalues --- 0.30302 0.37777 0.39522 0.42201 0.44692 - Eigenvalues --- 0.46782 0.46843 0.48219 0.52651 0.57312 - Eigenvalues --- 1.110961000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.59109971D-03 EMin= 2.85383674D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03723277 RMS(Int)= 0.00157939 - Iteration 2 RMS(Cart)= 0.00139555 RMS(Int)= 0.00046711 - Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00046711 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046711 - Iteration 1 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000300 - Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000335 - Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000380 - Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000411 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85065 -0.00039 0.00000 -0.00050 -0.00050 2.85015 - R2 2.24547 0.00023 0.00000 -0.00078 -0.00078 2.24470 - R3 2.51644 -0.00016 0.00000 -0.00008 -0.00008 2.51636 - R4 2.88432 0.00035 0.00000 -0.00427 -0.00427 2.88005 - R5 2.05486 0.00048 0.00000 0.00106 0.00106 2.05591 - R6 2.04653 -0.00044 0.00000 -0.00059 -0.00059 2.04594 - R7 2.04518 -0.00056 0.00000 -0.00006 -0.00006 2.04511 - R8 2.04930 0.00001 0.00000 0.00022 0.00022 2.04952 - R9 2.04961 0.00026 0.00000 0.00018 0.00018 2.04979 - R10 1.80004 -0.00021 0.00000 -0.00024 -0.00024 1.79980 - A1 2.18971 0.00050 0.00000 0.00579 0.00461 2.19432 - A2 1.95922 -0.00089 0.00000 -0.00143 -0.00261 1.95661 - A3 2.12818 0.00097 0.00000 0.00493 0.00375 2.13192 - A4 1.96298 0.00174 0.00000 0.00593 0.00510 1.96808 - A5 1.86052 -0.00472 0.00000 -0.00412 -0.00520 1.85533 - A6 1.89400 0.00331 0.00000 0.00319 0.00248 1.89648 - A7 1.86093 0.00687 0.00000 0.06480 0.06492 1.92585 - A8 2.01389 -0.00697 0.00000 -0.05708 -0.05678 1.95710 - A9 1.86245 -0.00029 0.00000 -0.00860 -0.00764 1.85481 - A10 1.93560 -0.00227 0.00000 0.00048 0.00048 1.93608 - A11 1.92275 0.00004 0.00000 -0.00070 -0.00070 1.92205 - A12 1.93806 0.00240 0.00000 0.00218 0.00218 1.94024 - A13 1.89546 0.00072 0.00000 -0.00009 -0.00009 1.89537 - A14 1.88409 -0.00011 0.00000 -0.00269 -0.00269 1.88140 - A15 1.88641 -0.00078 0.00000 0.00076 0.00076 1.88717 - A16 1.88604 -0.00022 0.00000 -0.00060 -0.00060 1.88543 - D1 -0.46599 -0.00080 0.00000 0.08935 0.08936 -0.37663 - D2 1.56748 0.00557 0.00000 0.16839 0.16829 1.73577 - D3 -2.71555 0.00445 0.00000 0.15787 0.15801 -2.55754 - D4 2.79252 -0.00635 0.00000 0.00000 -0.00000 2.79252 - D5 -1.45719 0.00002 0.00000 0.07904 0.07893 -1.37826 - D6 0.54296 -0.00110 0.00000 0.06853 0.06865 0.61161 - D7 3.05733 0.00270 0.00000 0.04305 0.04303 3.10036 - D8 0.02794 -0.00260 0.00000 -0.04277 -0.04275 -0.01481 - D9 0.96577 -0.00009 0.00000 0.03012 0.03021 0.99598 - D10 3.06479 -0.00063 0.00000 0.02986 0.02995 3.09475 - D11 -1.12909 -0.00005 0.00000 0.03174 0.03184 -1.09725 - D12 -1.06746 0.00047 0.00000 -0.00770 -0.00828 -1.07573 - D13 1.03156 -0.00007 0.00000 -0.00796 -0.00853 1.02303 - D14 3.12087 0.00052 0.00000 -0.00607 -0.00665 3.11422 - D15 -3.13190 0.00016 0.00000 -0.00830 -0.00781 -3.13971 - D16 -1.03288 -0.00038 0.00000 -0.00855 -0.00807 -1.04095 - D17 1.05642 0.00021 0.00000 -0.00667 -0.00619 1.05024 - Item Value Threshold Converged? - Maximum Force 0.005113 0.000450 NO - RMS Force 0.001964 0.000300 NO - Maximum Displacement 0.120255 0.001800 NO - RMS Displacement 0.037237 0.001200 NO - Predicted change in Energy=-1.407844D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.067037 0.331548 0.048420 - 2 6 0 -1.413916 0.093472 0.206105 - 3 6 0 -2.258516 1.196005 -0.421450 - 4 8 0 0.574515 1.026134 -0.770718 - 5 8 0 0.783026 -0.364117 0.929653 - 6 1 0 -1.622374 -0.861234 -0.272119 - 7 1 0 -1.633293 -0.039774 1.257904 - 8 1 0 -2.025126 1.311264 -1.471908 - 9 1 0 -3.312517 0.959154 -0.325284 - 10 1 0 -2.081248 2.149617 0.064119 - 11 1 0 1.704911 -0.200370 0.755280 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508233 0.000000 - 3 C 2.525125 1.524058 0.000000 - 4 O 1.187843 2.403726 2.859529 0.000000 - 5 O 1.331601 2.357851 3.675655 2.206250 0.000000 - 6 H 2.092746 1.087941 2.158520 2.938891 2.734471 - 7 H 2.119399 1.082664 2.176760 3.182119 2.459989 - 8 H 2.765572 2.161556 1.082228 2.707600 4.057107 - 9 H 3.457591 2.153246 1.084558 3.913045 4.483235 - 10 H 2.814382 2.166385 1.084701 3.002039 3.907950 - 11 H 1.861509 3.180411 4.363863 2.260703 0.952413 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.736630 0.000000 - 8 H 2.514250 3.070946 0.000000 - 9 H 2.484598 2.514784 1.759575 0.000000 - 10 H 3.064122 2.533617 1.750819 1.756377 0.000000 - 11 H 3.544448 3.379648 4.599845 5.261815 4.509449 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.566618 -0.100158 -0.031691 - 2 6 0 0.698816 0.707926 -0.174674 - 3 6 0 1.952942 -0.100460 0.135862 - 4 8 0 -0.641353 -1.284932 -0.072864 - 5 8 0 -1.640420 0.672776 0.118924 - 6 1 0 0.721316 1.060622 -1.203613 - 7 1 0 0.618205 1.590693 0.446925 - 8 1 0 2.014946 -0.976194 -0.496960 - 9 1 0 2.837390 0.506163 -0.025465 - 10 1 0 1.957315 -0.435862 1.167397 - 11 1 0 -2.405834 0.107982 0.166248 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.2749515 3.8376399 2.9306383 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7567702380 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.59D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999956 -0.009379 -0.000312 -0.000686 Ang= -1.08 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522731. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.846093334 A.U. after 12 cycles - NFock= 12 Conv=0.61D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000031667 -0.000769505 0.000014828 - 2 6 0.000589420 -0.000384048 -0.001387489 - 3 6 -0.000428984 0.000662064 0.000221975 - 4 8 -0.000086907 0.000753809 0.000218108 - 5 8 -0.000116367 -0.000279440 -0.000226100 - 6 1 0.000277412 -0.000156338 0.000643121 - 7 1 -0.000190579 0.000508920 0.000623572 - 8 1 -0.000014332 -0.000081833 -0.000008286 - 9 1 0.000022391 0.000054169 -0.000059732 - 10 1 -0.000016483 -0.000297679 -0.000121447 - 11 1 -0.000003904 -0.000010118 0.000081450 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001387489 RMS 0.000418317 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000613293 RMS 0.000237580 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 17 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.44D-03 DEPred=-1.41D-03 R= 1.03D+00 - TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 2.7941D+00 8.8336D-01 - Trust test= 1.03D+00 RLast= 2.94D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00285 0.01742 0.02240 0.05338 0.05782 - Eigenvalues --- 0.06313 0.06633 0.10006 0.12192 0.15727 - Eigenvalues --- 0.16972 0.17763 0.18727 0.22919 0.25441 - Eigenvalues --- 0.30334 0.37782 0.39564 0.42207 0.44703 - Eigenvalues --- 0.46785 0.46877 0.48236 0.52651 0.57309 - Eigenvalues --- 1.110921000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.95454895D-05 EMin= 2.85380944D-03 - Quartic linear search produced a step of 0.13756. - Iteration 1 RMS(Cart)= 0.00865364 RMS(Int)= 0.00010507 - Iteration 2 RMS(Cart)= 0.00006408 RMS(Int)= 0.00008025 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008025 - Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000043 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85015 -0.00029 -0.00007 -0.00059 -0.00066 2.84949 - R2 2.24470 0.00025 -0.00011 0.00014 0.00004 2.24474 - R3 2.51636 -0.00001 -0.00001 -0.00010 -0.00011 2.51625 - R4 2.88005 0.00047 -0.00059 0.00133 0.00074 2.88080 - R5 2.05591 -0.00020 0.00015 -0.00113 -0.00098 2.05493 - R6 2.04594 0.00058 -0.00008 0.00196 0.00188 2.04782 - R7 2.04511 -0.00000 -0.00001 0.00035 0.00034 2.04546 - R8 2.04952 -0.00004 0.00003 0.00009 0.00012 2.04964 - R9 2.04979 -0.00032 0.00003 -0.00092 -0.00090 2.04889 - R10 1.79980 -0.00002 -0.00003 -0.00005 -0.00009 1.79971 - A1 2.19432 -0.00008 0.00063 0.00022 0.00066 2.19498 - A2 1.95661 -0.00021 -0.00036 -0.00074 -0.00129 1.95531 - A3 2.13192 0.00030 0.00052 0.00057 0.00089 2.13281 - A4 1.96808 0.00036 0.00070 0.00008 0.00061 1.96868 - A5 1.85533 -0.00022 -0.00071 0.00672 0.00581 1.86113 - A6 1.89648 -0.00012 0.00034 -0.00602 -0.00581 1.89067 - A7 1.92585 0.00029 0.00893 0.00091 0.00984 1.93569 - A8 1.95710 -0.00035 -0.00781 -0.00129 -0.00907 1.94803 - A9 1.85481 0.00002 -0.00105 -0.00005 -0.00093 1.85388 - A10 1.93608 -0.00009 0.00007 0.00144 0.00150 1.93758 - A11 1.92205 0.00012 -0.00010 0.00044 0.00034 1.92239 - A12 1.94024 -0.00006 0.00030 -0.00231 -0.00201 1.93823 - A13 1.89537 -0.00004 -0.00001 -0.00076 -0.00078 1.89459 - A14 1.88140 0.00007 -0.00037 0.00058 0.00021 1.88162 - A15 1.88717 -0.00001 0.00010 0.00062 0.00072 1.88789 - A16 1.88543 0.00012 -0.00008 0.00093 0.00085 1.88628 - D1 -0.37663 0.00019 0.01229 0.00178 0.01407 -0.36256 - D2 1.73577 0.00061 0.02315 0.00742 0.03057 1.76634 - D3 -2.55754 0.00048 0.02174 0.00789 0.02964 -2.52791 - D4 2.79252 0.00002 -0.00000 0.00000 0.00000 2.79252 - D5 -1.37826 0.00044 0.01086 0.00565 0.01649 -1.36177 - D6 0.61161 0.00030 0.00944 0.00611 0.01556 0.62717 - D7 3.10036 0.00012 0.00592 0.00264 0.00856 3.10891 - D8 -0.01481 -0.00004 -0.00588 0.00094 -0.00494 -0.01974 - D9 0.99598 0.00012 0.00416 0.00904 0.01322 1.00920 - D10 3.09475 0.00009 0.00412 0.00931 0.01344 3.10819 - D11 -1.09725 0.00013 0.00438 0.00888 0.01328 -1.08397 - D12 -1.07573 -0.00004 -0.00114 -0.00013 -0.00137 -1.07710 - D13 1.02303 -0.00006 -0.00117 0.00013 -0.00114 1.02189 - D14 3.11422 -0.00003 -0.00091 -0.00029 -0.00130 3.11291 - D15 -3.13971 -0.00003 -0.00107 0.00015 -0.00084 -3.14055 - D16 -1.04095 -0.00006 -0.00111 0.00041 -0.00061 -1.04157 - D17 1.05024 -0.00002 -0.00085 -0.00001 -0.00078 1.04946 - Item Value Threshold Converged? - Maximum Force 0.000615 0.000450 NO - RMS Force 0.000240 0.000300 YES - Maximum Displacement 0.026004 0.001800 NO - RMS Displacement 0.008654 0.001200 NO - Predicted change in Energy=-3.055276D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.067503 0.330155 0.045835 - 2 6 0 -1.413160 0.089991 0.199676 - 3 6 0 -2.258654 1.195002 -0.423255 - 4 8 0 0.575667 1.039895 -0.759806 - 5 8 0 0.781126 -0.370265 0.925128 - 6 1 0 -1.623114 -0.869302 -0.267402 - 7 1 0 -1.630715 -0.032706 1.254159 - 8 1 0 -2.034460 1.308536 -1.476086 - 9 1 0 -3.312929 0.962990 -0.317990 - 10 1 0 -2.072199 2.147459 0.060078 - 11 1 0 1.703435 -0.200054 0.759663 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507883 0.000000 - 3 C 2.525671 1.524451 0.000000 - 4 O 1.187863 2.403821 2.858444 0.000000 - 5 O 1.331541 2.356482 3.675386 2.206755 0.000000 - 6 H 2.096426 1.087422 2.165537 2.953326 2.729751 - 7 H 2.115575 1.083660 2.171472 3.174058 2.457475 - 8 H 2.773395 2.163110 1.082408 2.719924 4.063462 - 9 H 3.458347 2.153886 1.084622 3.914369 4.481539 - 10 H 2.807333 2.164947 1.084228 2.984979 3.902398 - 11 H 1.861974 3.179761 4.363900 2.262327 0.952367 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.736404 0.000000 - 8 H 2.524501 3.068579 0.000000 - 9 H 2.493056 2.508566 1.759282 0.000000 - 10 H 3.067534 2.524650 1.750718 1.756505 0.000000 - 11 H 3.545234 3.374772 4.609368 5.260980 4.500628 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.566994 -0.100658 -0.036269 - 2 6 0 0.697974 0.708567 -0.173099 - 3 6 0 1.952953 -0.100673 0.133673 - 4 8 0 -0.640180 -1.285751 -0.071141 - 5 8 0 -1.640194 0.672312 0.117877 - 6 1 0 0.718304 1.084345 -1.193326 - 7 1 0 0.617148 1.578305 0.468260 - 8 1 0 2.024536 -0.965930 -0.512712 - 9 1 0 2.836632 0.511565 -0.010136 - 10 1 0 1.948581 -0.452374 1.159265 - 11 1 0 -2.405804 0.108186 0.168933 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.2703522 3.8398169 2.9306710 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7587837719 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.61D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999998 -0.002060 0.000144 -0.000249 Ang= -0.24 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522731. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.846125223 A.U. after 11 cycles - NFock= 11 Conv=0.86D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000170282 0.000634227 0.000663701 - 2 6 0.000101402 0.000313728 0.000600564 - 3 6 -0.000218064 -0.000258188 -0.000754549 - 4 8 0.000030829 0.000089022 -0.000082523 - 5 8 0.000106295 -0.000738516 -0.000579100 - 6 1 0.000010435 0.000028701 0.000028035 - 7 1 0.000033351 -0.000006877 0.000108853 - 8 1 0.000005169 -0.000014272 0.000041145 - 9 1 0.000083319 0.000021687 -0.000005927 - 10 1 -0.000001172 -0.000078183 -0.000031699 - 11 1 0.000018718 0.000008671 0.000011500 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000754549 RMS 0.000299707 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000933617 RMS 0.000222139 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 17 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -3.19D-05 DEPred=-3.06D-05 R= 1.04D+00 - TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 2.7941D+00 1.7560D-01 - Trust test= 1.04D+00 RLast= 5.85D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00285 0.01681 0.02242 0.05345 0.05774 - Eigenvalues --- 0.06311 0.06636 0.09985 0.12282 0.15721 - Eigenvalues --- 0.16985 0.17764 0.18740 0.22860 0.25437 - Eigenvalues --- 0.30342 0.37649 0.39440 0.42180 0.44685 - Eigenvalues --- 0.46780 0.46836 0.48245 0.52662 0.57325 - Eigenvalues --- 1.110031000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-3.18306071D-07. - DidBck=F Rises=F RFO-DIIS coefs: 1.03300 -0.03300 - Iteration 1 RMS(Cart)= 0.00040867 RMS(Int)= 0.00000064 - Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000062 - Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000019 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84949 -0.00002 -0.00002 -0.00008 -0.00010 2.84938 - R2 2.24474 0.00012 0.00000 0.00009 0.00009 2.24483 - R3 2.51625 0.00008 -0.00000 0.00011 0.00011 2.51636 - R4 2.88080 0.00014 0.00002 0.00024 0.00027 2.88106 - R5 2.05493 -0.00004 -0.00003 -0.00007 -0.00011 2.05482 - R6 2.04782 0.00010 0.00006 0.00020 0.00026 2.04808 - R7 2.04546 -0.00004 0.00001 -0.00008 -0.00007 2.04538 - R8 2.04964 -0.00009 0.00000 -0.00018 -0.00018 2.04946 - R9 2.04889 -0.00008 -0.00003 -0.00016 -0.00019 2.04870 - R10 1.79971 0.00002 -0.00000 0.00003 0.00002 1.79974 - A1 2.19498 -0.00006 0.00002 -0.00019 -0.00017 2.19481 - A2 1.95531 0.00007 -0.00004 0.00024 0.00019 1.95550 - A3 2.13281 -0.00002 0.00003 -0.00004 -0.00001 2.13280 - A4 1.96868 0.00011 0.00002 0.00033 0.00035 1.96903 - A5 1.86113 -0.00001 0.00019 -0.00002 0.00017 1.86130 - A6 1.89067 -0.00010 -0.00019 -0.00045 -0.00064 1.89003 - A7 1.93569 -0.00039 0.00032 -0.00013 0.00020 1.93589 - A8 1.94803 0.00036 -0.00030 0.00024 -0.00006 1.94797 - A9 1.85388 0.00001 -0.00003 0.00000 -0.00003 1.85385 - A10 1.93758 -0.00002 0.00005 -0.00018 -0.00013 1.93745 - A11 1.92239 0.00001 0.00001 -0.00001 -0.00000 1.92239 - A12 1.93823 -0.00002 -0.00007 -0.00006 -0.00013 1.93811 - A13 1.89459 0.00001 -0.00003 0.00011 0.00009 1.89468 - A14 1.88162 0.00001 0.00001 0.00006 0.00007 1.88169 - A15 1.88789 0.00001 0.00002 0.00010 0.00012 1.88801 - A16 1.88628 0.00001 0.00003 -0.00004 -0.00001 1.88627 - D1 -0.36256 0.00039 0.00046 -0.00005 0.00042 -0.36214 - D2 1.76634 -0.00003 0.00101 -0.00002 0.00099 1.76733 - D3 -2.52791 -0.00007 0.00098 -0.00025 0.00073 -2.52717 - D4 2.79252 0.00093 0.00000 0.00000 0.00000 2.79253 - D5 -1.36177 0.00051 0.00054 0.00003 0.00057 -1.36119 - D6 0.62717 0.00047 0.00051 -0.00020 0.00032 0.62749 - D7 3.10891 -0.00025 0.00028 0.00038 0.00066 3.10958 - D8 -0.01974 0.00027 -0.00016 0.00043 0.00026 -0.01948 - D9 1.00920 -0.00015 0.00044 0.00026 0.00069 1.00989 - D10 3.10819 -0.00014 0.00044 0.00027 0.00071 3.10890 - D11 -1.08397 -0.00014 0.00044 0.00034 0.00078 -1.08319 - D12 -1.07710 0.00007 -0.00005 0.00015 0.00011 -1.07699 - D13 1.02189 0.00007 -0.00004 0.00017 0.00013 1.02202 - D14 3.11291 0.00008 -0.00004 0.00024 0.00020 3.11311 - D15 -3.14055 0.00007 -0.00003 0.00009 0.00006 -3.14050 - D16 -1.04157 0.00008 -0.00002 0.00010 0.00008 -1.04149 - D17 1.04946 0.00008 -0.00003 0.00017 0.00015 1.04961 - Item Value Threshold Converged? - Maximum Force 0.000141 0.000450 YES - RMS Force 0.000049 0.000300 YES - Maximum Displacement 0.001178 0.001800 YES - RMS Displacement 0.000409 0.001200 YES - Predicted change in Energy=-1.608563D-07 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5079 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1879 -DE/DX = 0.0001 ! - ! R3 R(1,5) 1.3315 -DE/DX = 0.0001 ! - ! R4 R(2,3) 1.5245 -DE/DX = 0.0001 ! - ! R5 R(2,6) 1.0874 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0837 -DE/DX = 0.0001 ! - ! R7 R(3,8) 1.0824 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0846 -DE/DX = -0.0001 ! - ! R9 R(3,10) 1.0842 -DE/DX = -0.0001 ! - ! R10 R(5,11) 0.9524 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 125.763 -DE/DX = -0.0001 ! - ! A2 A(2,1,5) 112.0311 -DE/DX = 0.0001 ! - ! A3 A(4,1,5) 122.2013 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 112.7972 -DE/DX = 0.0001 ! - ! A5 A(1,2,6) 106.635 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 108.3274 -DE/DX = -0.0001 ! - ! A7 A(3,2,6) 110.9069 -DE/DX = -0.0004 ! - ! A8 A(3,2,7) 111.6139 -DE/DX = 0.0004 ! - ! A9 A(6,2,7) 106.2195 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.0151 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.1446 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.0526 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.5522 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 107.8088 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.1682 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.076 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) -20.7729 -DE/DX = 0.0004 ! - ! D2 D(4,1,2,6) 101.2038 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) -144.8383 -DE/DX = -0.0001 ! - ! D4 D(5,1,2,3) 159.9999 -DE/DX = 0.0009 ! - ! D5 D(5,1,2,6) -78.0234 -DE/DX = 0.0005 ! - ! D6 D(5,1,2,7) 35.9345 -DE/DX = 0.0005 ! - ! D7 D(2,1,5,11) 178.1277 -DE/DX = -0.0002 ! - ! D8 D(4,1,5,11) -1.1313 -DE/DX = 0.0003 ! - ! D9 D(1,2,3,8) 57.8229 -DE/DX = -0.0001 ! - ! D10 D(1,2,3,9) 178.0861 -DE/DX = -0.0001 ! - ! D11 D(1,2,3,10) -62.1069 -DE/DX = -0.0001 ! - ! D12 D(6,2,3,8) -61.7133 -DE/DX = 0.0001 ! - ! D13 D(6,2,3,9) 58.5499 -DE/DX = 0.0001 ! - ! D14 D(6,2,3,10) 178.3568 -DE/DX = 0.0001 ! - ! D15 D(7,2,3,8) -179.9405 -DE/DX = 0.0001 ! - ! D16 D(7,2,3,9) -59.6773 -DE/DX = 0.0001 ! - ! D17 D(7,2,3,10) 60.1296 -DE/DX = 0.0001 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02754964 RMS(Int)= 0.02007308 - Iteration 2 RMS(Cart)= 0.00080331 RMS(Int)= 0.02006736 - Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.02006736 - Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.02006736 - Iteration 1 RMS(Cart)= 0.01561638 RMS(Int)= 0.01140997 - Iteration 2 RMS(Cart)= 0.00887309 RMS(Int)= 0.01273255 - Iteration 3 RMS(Cart)= 0.00504478 RMS(Int)= 0.01444852 - Iteration 4 RMS(Cart)= 0.00286908 RMS(Int)= 0.01563658 - Iteration 5 RMS(Cart)= 0.00163196 RMS(Int)= 0.01636508 - Iteration 6 RMS(Cart)= 0.00092836 RMS(Int)= 0.01679413 - Iteration 7 RMS(Cart)= 0.00052813 RMS(Int)= 0.01704255 - Iteration 8 RMS(Cart)= 0.00030045 RMS(Int)= 0.01718521 - Iteration 9 RMS(Cart)= 0.00017093 RMS(Int)= 0.01726680 - Iteration 10 RMS(Cart)= 0.00009724 RMS(Int)= 0.01731335 - Iteration 11 RMS(Cart)= 0.00005532 RMS(Int)= 0.01733987 - Iteration 12 RMS(Cart)= 0.00003147 RMS(Int)= 0.01735498 - Iteration 13 RMS(Cart)= 0.00001791 RMS(Int)= 0.01736358 - Iteration 14 RMS(Cart)= 0.00001019 RMS(Int)= 0.01736847 - Iteration 15 RMS(Cart)= 0.00000580 RMS(Int)= 0.01737125 - Iteration 16 RMS(Cart)= 0.00000330 RMS(Int)= 0.01737284 - Iteration 17 RMS(Cart)= 0.00000188 RMS(Int)= 0.01737374 - Iteration 18 RMS(Cart)= 0.00000107 RMS(Int)= 0.01737425 - Iteration 19 RMS(Cart)= 0.00000061 RMS(Int)= 0.01737454 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.067273 0.377079 0.098541 - 2 6 0 -1.411780 0.125768 0.249545 - 3 6 0 -2.263696 1.185769 -0.440096 - 4 8 0 0.570838 1.103703 -0.694941 - 5 8 0 0.790256 -0.426539 0.877322 - 6 1 0 -1.620521 -0.820561 -0.243740 - 7 1 0 -1.621235 -0.027056 1.301912 - 8 1 0 -2.008251 1.266915 -1.488845 - 9 1 0 -3.314795 0.930753 -0.359690 - 10 1 0 -2.116317 2.159439 0.013586 - 11 1 0 1.710728 -0.273570 0.686406 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507832 0.000000 - 3 C 2.525376 1.524784 0.000000 - 4 O 1.187929 2.403994 2.847150 0.000000 - 5 O 1.332294 2.355442 3.696180 2.204948 0.000000 - 6 H 2.097652 1.087401 2.116031 2.951005 2.687727 - 7 H 2.112459 1.083838 2.217723 3.173519 2.480957 - 8 H 2.760326 2.163329 1.082455 2.703446 4.037100 - 9 H 3.457588 2.154213 1.084577 3.903902 4.497097 - 10 H 2.819945 2.165149 1.084243 2.972775 3.985159 - 11 H 1.862760 3.178108 4.381178 2.259281 0.952427 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.737438 0.000000 - 8 H 2.461337 3.100398 0.000000 - 9 H 2.439490 2.558606 1.759276 0.000000 - 10 H 3.031902 2.585663 1.750878 1.756517 0.000000 - 11 H 3.501655 3.397291 4.575545 5.272626 4.584593 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.564252 -0.101275 0.015519 - 2 6 0 0.691376 0.725386 -0.101044 - 3 6 0 1.960226 -0.099949 0.082826 - 4 8 0 -0.624728 -1.285745 -0.051937 - 5 8 0 -1.657168 0.658956 0.066406 - 6 1 0 0.713013 1.120782 -1.113780 - 7 1 0 0.593275 1.580681 0.557401 - 8 1 0 1.993295 -0.922554 -0.619980 - 9 1 0 2.835701 0.521323 -0.071688 - 10 1 0 2.012806 -0.515624 1.082842 - 11 1 0 -2.417023 0.084730 0.065650 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.4091891 3.8342548 2.9138828 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7710569071 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.69D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999978 -0.005701 -0.000915 -0.003287 Ang= -0.76 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522717. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844954325 A.U. after 12 cycles - NFock= 12 Conv=0.55D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.001149202 -0.012254985 -0.011553970 - 2 6 0.000214253 -0.000821673 -0.006076552 - 3 6 -0.000868835 0.004662907 0.007390464 - 4 8 -0.000377233 0.005027230 0.003979192 - 5 8 -0.000516671 0.002865885 0.003546786 - 6 1 0.004995958 -0.003305124 0.003427386 - 7 1 -0.004384677 0.003753596 -0.000672316 - 8 1 0.000791748 -0.000942199 0.000668973 - 9 1 0.000030572 0.000038628 0.000058191 - 10 1 -0.000828364 0.000801229 -0.000851287 - 11 1 -0.000205952 0.000174505 0.000083135 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.012254985 RMS 0.004073450 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007056309 RMS 0.002481330 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 18 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00285 0.01685 0.02243 0.05297 0.05829 - Eigenvalues --- 0.06311 0.06639 0.09946 0.12339 0.15711 - Eigenvalues --- 0.16984 0.17749 0.18749 0.22829 0.25405 - Eigenvalues --- 0.30306 0.37622 0.39428 0.42174 0.44683 - Eigenvalues --- 0.46781 0.46803 0.48232 0.52659 0.57325 - Eigenvalues --- 1.110001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.63087811D-03 EMin= 2.85193065D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03902285 RMS(Int)= 0.00175714 - Iteration 2 RMS(Cart)= 0.00155125 RMS(Int)= 0.00050569 - Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00050569 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050569 - Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000112 - Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000125 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84939 -0.00025 0.00000 -0.00129 -0.00129 2.84809 - R2 2.24486 0.00026 0.00000 -0.00014 -0.00014 2.24472 - R3 2.51767 -0.00010 0.00000 0.00042 0.00042 2.51809 - R4 2.88142 0.00037 0.00000 -0.00148 -0.00148 2.87994 - R5 2.05489 0.00036 0.00000 -0.00010 -0.00010 2.05479 - R6 2.04816 -0.00033 0.00000 0.00243 0.00243 2.05058 - R7 2.04554 -0.00053 0.00000 -0.00043 -0.00043 2.04512 - R8 2.04955 -0.00003 0.00000 -0.00080 -0.00080 2.04875 - R9 2.04892 0.00025 0.00000 -0.00161 -0.00161 2.04731 - R10 1.79983 -0.00019 0.00000 -0.00026 -0.00026 1.79957 - A1 2.19525 0.00025 0.00000 0.00356 0.00229 2.19754 - A2 1.95329 -0.00053 0.00000 0.00054 -0.00073 1.95256 - A3 2.12865 0.00088 0.00000 0.00545 0.00419 2.13283 - A4 1.96805 0.00126 0.00000 0.00611 0.00515 1.97320 - A5 1.86285 -0.00458 0.00000 -0.00368 -0.00486 1.85799 - A6 1.88631 0.00362 0.00000 0.00012 -0.00070 1.88561 - A7 1.86771 0.00700 0.00000 0.06662 0.06675 1.93445 - A8 2.01441 -0.00706 0.00000 -0.05874 -0.05848 1.95593 - A9 1.85527 -0.00031 0.00000 -0.00650 -0.00547 1.84980 - A10 1.93742 -0.00231 0.00000 -0.00086 -0.00086 1.93656 - A11 1.92248 -0.00002 0.00000 -0.00039 -0.00040 1.92208 - A12 1.93809 0.00244 0.00000 0.00096 0.00096 1.93904 - A13 1.89458 0.00075 0.00000 0.00012 0.00012 1.89470 - A14 1.88179 -0.00009 0.00000 -0.00155 -0.00155 1.88025 - A15 1.88795 -0.00077 0.00000 0.00176 0.00176 1.88970 - A16 1.88641 -0.00021 0.00000 -0.00008 -0.00008 1.88633 - D1 -0.29085 -0.00091 0.00000 0.09235 0.09234 -0.19851 - D2 1.75506 0.00545 0.00000 0.17455 0.17441 1.92947 - D3 -2.53879 0.00456 0.00000 0.16529 0.16541 -2.37338 - D4 2.96706 -0.00677 0.00000 0.00000 0.00001 2.96706 - D5 -1.27021 -0.00041 0.00000 0.08220 0.08207 -1.18814 - D6 0.71912 -0.00130 0.00000 0.07295 0.07307 0.79219 - D7 3.06021 0.00293 0.00000 0.05208 0.05213 3.11234 - D8 0.02983 -0.00263 0.00000 -0.03608 -0.03613 -0.00630 - D9 0.97975 -0.00003 0.00000 0.03469 0.03479 1.01454 - D10 3.07868 -0.00059 0.00000 0.03403 0.03412 3.11280 - D11 -1.11344 -0.00000 0.00000 0.03658 0.03668 -1.07677 - D12 -1.06329 0.00046 0.00000 -0.00602 -0.00664 -1.06994 - D13 1.03564 -0.00010 0.00000 -0.00668 -0.00731 1.02833 - D14 3.12670 0.00049 0.00000 -0.00413 -0.00476 3.12195 - D15 -3.12377 0.00017 0.00000 -0.00932 -0.00880 -3.13257 - D16 -1.02484 -0.00040 0.00000 -0.00999 -0.00947 -1.03430 - D17 1.06623 0.00020 0.00000 -0.00744 -0.00691 1.05932 - Item Value Threshold Converged? - Maximum Force 0.004958 0.000450 NO - RMS Force 0.001942 0.000300 NO - Maximum Displacement 0.110402 0.001800 NO - RMS Displacement 0.039025 0.001200 NO - Predicted change in Energy=-1.440126D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.068320 0.361767 0.080103 - 2 6 0 -1.411112 0.113550 0.225570 - 3 6 0 -2.264572 1.183504 -0.444785 - 4 8 0 0.573176 1.162125 -0.637910 - 5 8 0 0.786920 -0.457669 0.846741 - 6 1 0 -1.603723 -0.863919 -0.210072 - 7 1 0 -1.633411 0.018333 1.283400 - 8 1 0 -2.034878 1.257066 -1.499796 - 9 1 0 -3.316329 0.943762 -0.336531 - 10 1 0 -2.090436 2.156191 -0.000611 - 11 1 0 1.708545 -0.273011 0.693891 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507147 0.000000 - 3 C 2.528466 1.523999 0.000000 - 4 O 1.187853 2.404684 2.844392 0.000000 - 5 O 1.332515 2.354462 3.697714 2.207625 0.000000 - 6 H 2.093378 1.087349 2.164198 3.004461 2.645197 - 7 H 2.112288 1.085121 2.177754 3.141452 2.505046 - 8 H 2.778683 2.161851 1.082228 2.748419 4.050814 - 9 H 3.459501 2.152919 1.084154 3.907270 4.494530 - 10 H 2.808327 2.164492 1.083390 2.913614 3.978624 - 11 H 1.862799 3.178210 4.382200 2.263266 0.952289 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.734851 0.000000 - 8 H 2.519496 3.072754 0.000000 - 9 H 2.493336 2.512530 1.758824 0.000000 - 10 H 3.066240 2.535349 1.749019 1.756599 0.000000 - 11 H 3.483883 3.406036 4.600719 5.271780 4.562413 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.566089 -0.102070 -0.012800 - 2 6 0 0.690694 0.726352 -0.088332 - 3 6 0 1.961040 -0.100634 0.069427 - 4 8 0 -0.621219 -1.288344 -0.039436 - 5 8 0 -1.657995 0.658060 0.061619 - 6 1 0 0.672267 1.226653 -1.053571 - 7 1 0 0.620540 1.511998 0.656871 - 8 1 0 2.017111 -0.872195 -0.687388 - 9 1 0 2.834105 0.535707 -0.021210 - 10 1 0 1.993085 -0.585386 1.037788 - 11 1 0 -2.417272 0.083601 0.080281 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.4000593 3.8368146 2.9112586 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7507213844 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.70D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999956 -0.009312 -0.000296 -0.000594 Ang= -1.07 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522731. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.846406992 A.U. after 12 cycles - NFock= 12 Conv=0.66D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000431314 -0.000540032 -0.000965769 - 2 6 0.000226318 -0.000670526 -0.000170790 - 3 6 0.000401820 -0.000118779 0.000574632 - 4 8 -0.000037602 0.000373432 0.000735506 - 5 8 -0.000383843 0.000300599 -0.000123944 - 6 1 -0.000102100 -0.000074731 0.000514634 - 7 1 -0.000262718 0.000511996 -0.000387351 - 8 1 -0.000018098 -0.000020705 -0.000250878 - 9 1 -0.000247128 -0.000058427 -0.000010628 - 10 1 0.000008065 0.000267864 0.000080578 - 11 1 -0.000016029 0.000029309 0.000004009 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000965769 RMS 0.000363102 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000625911 RMS 0.000226196 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 18 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.45D-03 DEPred=-1.44D-03 R= 1.01D+00 - TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 2.7941D+00 9.2203D-01 - Trust test= 1.01D+00 RLast= 3.07D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00285 0.01640 0.02242 0.05333 0.05768 - Eigenvalues --- 0.06321 0.06632 0.10082 0.12287 0.15717 - Eigenvalues --- 0.16989 0.17766 0.18757 0.22864 0.25407 - Eigenvalues --- 0.30337 0.37672 0.39437 0.42181 0.44679 - Eigenvalues --- 0.46791 0.46838 0.48246 0.52656 0.57319 - Eigenvalues --- 1.110181000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.11458268D-05 EMin= 2.85256802D-03 - Quartic linear search produced a step of 0.12349. - Iteration 1 RMS(Cart)= 0.00878100 RMS(Int)= 0.00010540 - Iteration 2 RMS(Cart)= 0.00006713 RMS(Int)= 0.00007702 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007702 - Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000044 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84809 0.00005 -0.00016 0.00046 0.00030 2.84839 - R2 2.24472 -0.00021 -0.00002 -0.00017 -0.00018 2.24453 - R3 2.51809 -0.00049 0.00005 -0.00085 -0.00080 2.51729 - R4 2.87994 -0.00021 -0.00018 0.00002 -0.00016 2.87978 - R5 2.05479 -0.00012 -0.00001 -0.00094 -0.00095 2.05384 - R6 2.05058 -0.00037 0.00030 -0.00071 -0.00041 2.05017 - R7 2.04512 0.00024 -0.00005 0.00093 0.00088 2.04599 - R8 2.04875 0.00025 -0.00010 0.00071 0.00061 2.04937 - R9 2.04731 0.00027 -0.00020 0.00058 0.00039 2.04770 - R10 1.79957 -0.00001 -0.00003 0.00005 0.00002 1.79959 - A1 2.19754 0.00026 0.00028 0.00154 0.00162 2.19916 - A2 1.95256 -0.00030 -0.00009 -0.00120 -0.00148 1.95108 - A3 2.13283 0.00005 0.00052 -0.00024 0.00009 2.13292 - A4 1.97320 -0.00024 0.00064 -0.00201 -0.00154 1.97166 - A5 1.85799 0.00020 -0.00060 0.00920 0.00843 1.86642 - A6 1.88561 0.00026 -0.00009 -0.00338 -0.00361 1.88199 - A7 1.93445 0.00026 0.00824 -0.00144 0.00680 1.94125 - A8 1.95593 -0.00039 -0.00722 -0.00139 -0.00860 1.94733 - A9 1.84980 -0.00005 -0.00068 -0.00040 -0.00092 1.84888 - A10 1.93656 0.00001 -0.00011 0.00197 0.00187 1.93843 - A11 1.92208 -0.00001 -0.00005 -0.00003 -0.00008 1.92200 - A12 1.93904 0.00008 0.00012 -0.00095 -0.00083 1.93822 - A13 1.89470 -0.00005 0.00001 -0.00114 -0.00112 1.89358 - A14 1.88025 -0.00002 -0.00019 0.00000 -0.00019 1.88006 - A15 1.88970 -0.00003 0.00022 0.00009 0.00031 1.89001 - A16 1.88633 -0.00004 -0.00001 0.00002 0.00001 1.88634 - D1 -0.19851 0.00016 0.01140 0.00484 0.01625 -0.18226 - D2 1.92947 0.00046 0.02154 0.00811 0.02964 1.95911 - D3 -2.37338 0.00063 0.02043 0.01052 0.03096 -2.34242 - D4 2.96706 -0.00031 0.00000 0.00000 -0.00000 2.96706 - D5 -1.18814 0.00000 0.01013 0.00327 0.01339 -1.17475 - D6 0.79219 0.00016 0.00902 0.00568 0.01471 0.80690 - D7 3.11234 0.00024 0.00644 0.00352 0.00996 3.12230 - D8 -0.00630 -0.00020 -0.00446 -0.00114 -0.00560 -0.01190 - D9 1.01454 0.00017 0.00430 0.00907 0.01337 1.02791 - D10 3.11280 0.00012 0.00421 0.00890 0.01312 3.12592 - D11 -1.07677 0.00013 0.00453 0.00838 0.01292 -1.06385 - D12 -1.06994 -0.00010 -0.00082 -0.00033 -0.00124 -1.07117 - D13 1.02833 -0.00015 -0.00090 -0.00050 -0.00149 1.02684 - D14 3.12195 -0.00014 -0.00059 -0.00101 -0.00169 3.12026 - D15 -3.13257 0.00005 -0.00109 0.00204 0.00103 -3.13154 - D16 -1.03430 -0.00001 -0.00117 0.00186 0.00078 -1.03352 - D17 1.05932 0.00001 -0.00085 0.00135 0.00058 1.05989 - Item Value Threshold Converged? - Maximum Force 0.000605 0.000450 NO - RMS Force 0.000217 0.000300 YES - Maximum Displacement 0.025557 0.001800 NO - RMS Displacement 0.008782 0.001200 NO - Predicted change in Energy=-2.781206D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.068559 0.360358 0.077135 - 2 6 0 -1.410733 0.109010 0.220275 - 3 6 0 -2.263430 1.181891 -0.446164 - 4 8 0 0.573691 1.174898 -0.624386 - 5 8 0 0.786022 -0.462209 0.840742 - 6 1 0 -1.608021 -0.871252 -0.205636 - 7 1 0 -1.632316 0.023854 1.278888 - 8 1 0 -2.042882 1.252941 -1.503771 - 9 1 0 -3.315908 0.948004 -0.329195 - 10 1 0 -2.080136 2.154485 -0.004982 - 11 1 0 1.707653 -0.270280 0.697094 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507305 0.000000 - 3 C 2.527238 1.523912 0.000000 - 4 O 1.187757 2.405724 2.842722 0.000000 - 5 O 1.332091 2.353084 3.695721 2.207216 0.000000 - 6 H 2.099462 1.086847 2.168597 3.020257 2.644554 - 7 H 2.109602 1.084902 2.171442 3.132702 2.505313 - 8 H 2.784627 2.163452 1.082692 2.761497 4.054772 - 9 H 3.459052 2.153026 1.084478 3.907377 4.492581 - 10 H 2.800450 2.163980 1.083594 2.895867 3.972052 - 11 H 1.862440 3.177349 4.380108 2.262900 0.952300 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.733671 0.000000 - 8 H 2.527144 3.069594 0.000000 - 9 H 2.498367 2.504888 1.758752 0.000000 - 10 H 3.068915 2.527539 1.749439 1.757226 0.000000 - 11 H 3.488522 3.402998 4.607659 5.270071 4.551894 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.566040 -0.102270 -0.018074 - 2 6 0 0.690445 0.727526 -0.086273 - 3 6 0 1.959757 -0.101684 0.067230 - 4 8 0 -0.621205 -1.288585 -0.037520 - 5 8 0 -1.657031 0.658019 0.060454 - 6 1 0 0.674076 1.249122 -1.039639 - 7 1 0 0.622100 1.497043 0.675427 - 8 1 0 2.024535 -0.860179 -0.702648 - 9 1 0 2.833444 0.536767 -0.004497 - 10 1 0 1.983155 -0.603463 1.027359 - 11 1 0 -2.416392 0.083800 0.083223 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.3937131 3.8410445 2.9126859 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7740768081 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.71D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999998 -0.002161 0.000204 0.000083 Ang= -0.25 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522731. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.846434752 A.U. after 11 cycles - NFock= 11 Conv=0.77D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000072038 0.000314654 0.000451546 - 2 6 -0.000077595 0.000385223 0.000302281 - 3 6 0.000061088 -0.000344664 -0.000356976 - 4 8 -0.000149705 -0.000054188 0.000034832 - 5 8 0.000083524 -0.000358543 -0.000413437 - 6 1 0.000024991 0.000010151 -0.000033802 - 7 1 0.000052442 0.000045116 -0.000011871 - 8 1 -0.000006064 -0.000011643 -0.000001876 - 9 1 -0.000051735 0.000001276 -0.000008090 - 10 1 -0.000006908 0.000029767 0.000016947 - 11 1 -0.000002076 -0.000017150 0.000020444 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000451546 RMS 0.000186557 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000547985 RMS 0.000137023 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 18 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -2.78D-05 DEPred=-2.78D-05 R= 9.98D-01 - TightC=F SS= 1.41D+00 RLast= 5.81D-02 DXNew= 2.7941D+00 1.7428D-01 - Trust test= 9.98D-01 RLast= 5.81D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00285 0.01601 0.02242 0.05353 0.05761 - Eigenvalues --- 0.06315 0.06633 0.10127 0.12269 0.15718 - Eigenvalues --- 0.16993 0.17775 0.18732 0.22880 0.25830 - Eigenvalues --- 0.30337 0.37702 0.39433 0.42176 0.44642 - Eigenvalues --- 0.46765 0.46828 0.48259 0.52821 0.57346 - Eigenvalues --- 1.109261000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-3.85932888D-07. - DidBck=F Rises=F RFO-DIIS coefs: 0.99941 0.00059 - Iteration 1 RMS(Cart)= 0.00031528 RMS(Int)= 0.00000008 - Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000007 - Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000029 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84839 -0.00002 -0.00000 -0.00007 -0.00007 2.84833 - R2 2.24453 -0.00012 0.00000 -0.00008 -0.00008 2.24445 - R3 2.51729 0.00005 0.00000 0.00003 0.00003 2.51732 - R4 2.87978 -0.00007 0.00000 -0.00031 -0.00031 2.87946 - R5 2.05384 -0.00000 0.00000 -0.00000 -0.00000 2.05384 - R6 2.05017 -0.00003 0.00000 -0.00001 -0.00001 2.05016 - R7 2.04599 -0.00000 -0.00000 0.00000 0.00000 2.04600 - R8 2.04937 0.00005 -0.00000 0.00011 0.00011 2.04947 - R9 2.04770 0.00003 -0.00000 0.00011 0.00011 2.04780 - R10 1.79959 -0.00001 -0.00000 -0.00002 -0.00002 1.79957 - A1 2.19916 -0.00018 -0.00000 -0.00063 -0.00063 2.19854 - A2 1.95108 0.00012 0.00000 0.00040 0.00040 1.95148 - A3 2.13292 0.00006 -0.00000 0.00023 0.00023 2.13314 - A4 1.97166 0.00014 0.00000 0.00054 0.00054 1.97220 - A5 1.86642 -0.00005 -0.00000 -0.00033 -0.00034 1.86608 - A6 1.88199 -0.00008 0.00000 -0.00042 -0.00042 1.88158 - A7 1.94125 -0.00025 -0.00000 -0.00001 -0.00001 1.94124 - A8 1.94733 0.00018 0.00001 -0.00013 -0.00013 1.94721 - A9 1.84888 0.00004 0.00000 0.00032 0.00032 1.84920 - A10 1.93843 -0.00001 -0.00000 0.00000 -0.00000 1.93843 - A11 1.92200 0.00002 0.00000 0.00007 0.00007 1.92207 - A12 1.93822 0.00001 0.00000 0.00013 0.00013 1.93835 - A13 1.89358 -0.00001 0.00000 -0.00012 -0.00012 1.89345 - A14 1.88006 0.00001 0.00000 0.00002 0.00002 1.88008 - A15 1.89001 -0.00001 -0.00000 -0.00011 -0.00011 1.88991 - A16 1.88634 0.00005 -0.00000 0.00019 0.00019 1.88653 - D1 -0.18226 0.00022 -0.00001 -0.00002 -0.00003 -0.18229 - D2 1.95911 -0.00003 -0.00002 0.00008 0.00007 1.95918 - D3 -2.34242 -0.00004 -0.00002 0.00009 0.00008 -2.34234 - D4 2.96706 0.00055 0.00000 0.00000 -0.00000 2.96706 - D5 -1.17475 0.00029 -0.00001 0.00010 0.00009 -1.17466 - D6 0.80690 0.00028 -0.00001 0.00011 0.00010 0.80700 - D7 3.12230 -0.00015 -0.00001 0.00006 0.00005 3.12236 - D8 -0.01190 0.00016 0.00000 0.00008 0.00008 -0.01182 - D9 1.02791 -0.00009 -0.00001 -0.00005 -0.00006 1.02785 - D10 3.12592 -0.00009 -0.00001 -0.00016 -0.00017 3.12575 - D11 -1.06385 -0.00009 -0.00001 -0.00016 -0.00017 -1.06402 - D12 -1.07117 0.00005 0.00000 0.00001 0.00001 -1.07116 - D13 1.02684 0.00005 0.00000 -0.00010 -0.00010 1.02674 - D14 3.12026 0.00005 0.00000 -0.00011 -0.00010 3.12015 - D15 -3.13154 0.00004 -0.00000 -0.00030 -0.00030 -3.13184 - D16 -1.03352 0.00003 -0.00000 -0.00041 -0.00041 -1.03394 - D17 1.05989 0.00003 -0.00000 -0.00042 -0.00042 1.05948 - Item Value Threshold Converged? - Maximum Force 0.000180 0.000450 YES - RMS Force 0.000052 0.000300 YES - Maximum Displacement 0.000868 0.001800 YES - RMS Displacement 0.000315 0.001200 YES - Predicted change in Energy=-1.916558D-07 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5073 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1878 -DE/DX = -0.0001 ! - ! R3 R(1,5) 1.3321 -DE/DX = 0.0001 ! - ! R4 R(2,3) 1.5239 -DE/DX = -0.0001 ! - ! R5 R(2,6) 1.0868 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0849 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.0827 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0845 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0836 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9523 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 126.0027 -DE/DX = -0.0002 ! - ! A2 A(2,1,5) 111.7885 -DE/DX = 0.0001 ! - ! A3 A(4,1,5) 122.2072 -DE/DX = 0.0001 ! - ! A4 A(1,2,3) 112.968 -DE/DX = 0.0001 ! - ! A5 A(1,2,6) 106.9379 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 107.8303 -DE/DX = -0.0001 ! - ! A7 A(3,2,6) 111.2256 -DE/DX = -0.0002 ! - ! A8 A(3,2,7) 111.5739 -DE/DX = 0.0002 ! - ! A9 A(6,2,7) 105.9329 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.0638 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.1225 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.0516 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.4939 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 107.7194 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.2899 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.0792 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) -10.4428 -DE/DX = 0.0002 ! - ! D2 D(4,1,2,6) 112.2488 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) -134.2108 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) 170.0001 -DE/DX = 0.0005 ! - ! D5 D(5,1,2,6) -67.3083 -DE/DX = 0.0003 ! - ! D6 D(5,1,2,7) 46.2321 -DE/DX = 0.0003 ! - ! D7 D(2,1,5,11) 178.8947 -DE/DX = -0.0002 ! - ! D8 D(4,1,5,11) -0.6818 -DE/DX = 0.0002 ! - ! D9 D(1,2,3,8) 58.8949 -DE/DX = -0.0001 ! - ! D10 D(1,2,3,9) 179.102 -DE/DX = -0.0001 ! - ! D11 D(1,2,3,10) -60.954 -DE/DX = -0.0001 ! - ! D12 D(6,2,3,8) -61.3736 -DE/DX = 0.0001 ! - ! D13 D(6,2,3,9) 58.8336 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 178.7775 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) -179.4238 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -59.2166 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 60.7274 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02750267 RMS(Int)= 0.02007280 - Iteration 2 RMS(Cart)= 0.00081139 RMS(Int)= 0.02006705 - Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.02006705 - Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.02006705 - Iteration 1 RMS(Cart)= 0.01561795 RMS(Int)= 0.01140961 - Iteration 2 RMS(Cart)= 0.00888311 RMS(Int)= 0.01273203 - Iteration 3 RMS(Cart)= 0.00505316 RMS(Int)= 0.01444783 - Iteration 4 RMS(Cart)= 0.00287455 RMS(Int)= 0.01563567 - Iteration 5 RMS(Cart)= 0.00163521 RMS(Int)= 0.01636395 - Iteration 6 RMS(Cart)= 0.00093019 RMS(Int)= 0.01679281 - Iteration 7 RMS(Cart)= 0.00052914 RMS(Int)= 0.01704109 - Iteration 8 RMS(Cart)= 0.00030100 RMS(Int)= 0.01718366 - Iteration 9 RMS(Cart)= 0.00017122 RMS(Int)= 0.01726517 - Iteration 10 RMS(Cart)= 0.00009740 RMS(Int)= 0.01731168 - Iteration 11 RMS(Cart)= 0.00005540 RMS(Int)= 0.01733817 - Iteration 12 RMS(Cart)= 0.00003152 RMS(Int)= 0.01735326 - Iteration 13 RMS(Cart)= 0.00001793 RMS(Int)= 0.01736185 - Iteration 14 RMS(Cart)= 0.00001020 RMS(Int)= 0.01736673 - Iteration 15 RMS(Cart)= 0.00000580 RMS(Int)= 0.01736951 - Iteration 16 RMS(Cart)= 0.00000330 RMS(Int)= 0.01737109 - Iteration 17 RMS(Cart)= 0.00000188 RMS(Int)= 0.01737199 - Iteration 18 RMS(Cart)= 0.00000107 RMS(Int)= 0.01737250 - Iteration 19 RMS(Cart)= 0.00000061 RMS(Int)= 0.01737279 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.067287 0.402885 0.134389 - 2 6 0 -1.411218 0.143959 0.271699 - 3 6 0 -2.264490 1.171524 -0.462076 - 4 8 0 0.570026 1.230846 -0.552948 - 5 8 0 0.789649 -0.509100 0.784650 - 6 1 0 -1.608292 -0.824009 -0.181642 - 7 1 0 -1.627584 0.029267 1.328635 - 8 1 0 -2.008851 1.210074 -1.513550 - 9 1 0 -3.314916 0.916677 -0.372748 - 10 1 0 -2.119198 2.163538 -0.050573 - 11 1 0 1.710089 -0.333961 0.614164 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507273 0.000000 - 3 C 2.526610 1.523939 0.000000 - 4 O 1.187728 2.405554 2.836593 0.000000 - 5 O 1.332803 2.352322 3.702241 2.205632 0.000000 - 6 H 2.100645 1.086884 2.119291 3.017510 2.604421 - 7 H 2.106752 1.084935 2.217441 3.132673 2.535503 - 8 H 2.770849 2.163534 1.082791 2.752052 4.008601 - 9 H 3.458390 2.153247 1.084583 3.901787 4.496651 - 10 H 2.813330 2.164208 1.083760 2.890367 4.037571 - 11 H 1.863310 3.176200 4.384297 2.260645 0.952338 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.734759 0.000000 - 8 H 2.464126 3.101239 0.000000 - 9 H 2.445215 2.555248 1.758783 0.000000 - 10 H 3.033750 2.588245 1.749735 1.757328 0.000000 - 11 H 3.447478 3.432560 4.554308 5.271505 4.619828 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.564919 -0.102434 0.034655 - 2 6 0 0.687756 0.734375 -0.014612 - 3 6 0 1.961620 -0.101533 0.015727 - 4 8 0 -0.614701 -1.288074 -0.015118 - 5 8 0 -1.663038 0.652369 0.006872 - 6 1 0 0.674912 1.271291 -0.959532 - 7 1 0 0.608566 1.489738 0.760139 - 8 1 0 1.979786 -0.812911 -0.800390 - 9 1 0 2.831592 0.540631 -0.068498 - 10 1 0 2.039312 -0.659461 0.941586 - 11 1 0 -2.419004 0.073896 -0.021962 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.4491336 3.8414072 2.9083270 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.8036180674 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.77D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999989 -0.004315 -0.000974 -0.001293 Ang= -0.53 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522703. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.845067533 A.U. after 12 cycles - NFock= 12 Conv=0.55D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000987867 -0.010969519 -0.013482445 - 2 6 0.000288784 -0.002276419 -0.005657312 - 3 6 -0.000757507 0.005292609 0.007577040 - 4 8 -0.000317927 0.004354142 0.004663423 - 5 8 -0.000258598 0.002767448 0.004222440 - 6 1 0.004833144 -0.002943050 0.003506639 - 7 1 -0.004594790 0.003720538 -0.000862468 - 8 1 0.000802659 -0.000957797 0.000659736 - 9 1 0.000016324 0.000019788 0.000060720 - 10 1 -0.000845628 0.000785033 -0.000863417 - 11 1 -0.000154328 0.000207228 0.000175644 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013482445 RMS 0.004181139 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007329427 RMS 0.002551904 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 19 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00285 0.01596 0.02243 0.05311 0.05809 - Eigenvalues --- 0.06313 0.06635 0.10094 0.12316 0.15709 - Eigenvalues --- 0.16992 0.17761 0.18742 0.22858 0.25811 - Eigenvalues --- 0.30305 0.37676 0.39420 0.42171 0.44640 - Eigenvalues --- 0.46762 0.46801 0.48245 0.52819 0.57346 - Eigenvalues --- 1.109241000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.67950392D-03 EMin= 2.85468163D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.04026793 RMS(Int)= 0.00191772 - Iteration 2 RMS(Cart)= 0.00169477 RMS(Int)= 0.00054254 - Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00054253 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054253 - Iteration 1 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000403 - Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000450 - Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000510 - Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000552 - Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000578 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84833 0.00003 0.00000 -0.00057 -0.00057 2.84777 - R2 2.24448 0.00020 0.00000 -0.00077 -0.00077 2.24371 - R3 2.51863 -0.00011 0.00000 -0.00044 -0.00044 2.51820 - R4 2.87983 0.00033 0.00000 -0.00308 -0.00308 2.87674 - R5 2.05391 0.00028 0.00000 -0.00060 -0.00060 2.05331 - R6 2.05023 -0.00032 0.00000 0.00157 0.00157 2.05180 - R7 2.04618 -0.00049 0.00000 0.00029 0.00029 2.04647 - R8 2.04957 -0.00002 0.00000 0.00047 0.00047 2.05004 - R9 2.04801 0.00028 0.00000 -0.00033 -0.00033 2.04768 - R10 1.79966 -0.00014 0.00000 -0.00040 -0.00040 1.79926 - A1 2.19897 -0.00003 0.00000 -0.00019 -0.00157 2.19740 - A2 1.94943 -0.00002 0.00000 0.00353 0.00215 1.95158 - A3 2.12931 0.00066 0.00000 0.00617 0.00480 2.13411 - A4 1.97092 0.00072 0.00000 0.00471 0.00367 1.97459 - A5 1.86801 -0.00437 0.00000 -0.00196 -0.00310 1.86490 - A6 1.87814 0.00397 0.00000 0.00019 -0.00079 1.87735 - A7 1.87355 0.00717 0.00000 0.06569 0.06586 1.93941 - A8 2.01384 -0.00723 0.00000 -0.06216 -0.06195 1.95189 - A9 1.85046 -0.00032 0.00000 -0.00265 -0.00156 1.84889 - A10 1.93841 -0.00235 0.00000 -0.00074 -0.00074 1.93767 - A11 1.92217 -0.00004 0.00000 0.00010 0.00010 1.92226 - A12 1.93833 0.00246 0.00000 0.00209 0.00209 1.94042 - A13 1.89336 0.00077 0.00000 -0.00139 -0.00140 1.89197 - A14 1.88019 -0.00006 0.00000 -0.00111 -0.00111 1.87907 - A15 1.88983 -0.00077 0.00000 0.00100 0.00100 1.89083 - A16 1.88668 -0.00018 0.00000 0.00073 0.00073 1.88741 - D1 -0.11111 -0.00110 0.00000 0.09659 0.09653 -0.01459 - D2 1.94683 0.00531 0.00000 0.17860 0.17844 2.12526 - D3 -2.35395 0.00473 0.00000 0.17470 0.17479 -2.17916 - D4 3.14159 -0.00733 0.00000 0.00000 0.00000 -3.14159 - D5 -1.08366 -0.00092 0.00000 0.08201 0.08191 -1.00174 - D6 0.89876 -0.00151 0.00000 0.07811 0.07826 0.97702 - D7 3.07305 0.00317 0.00000 0.05813 0.05829 3.13134 - D8 0.03745 -0.00273 0.00000 -0.03355 -0.03372 0.00373 - D9 0.99754 0.00008 0.00000 0.03635 0.03640 1.03393 - D10 3.09538 -0.00051 0.00000 0.03419 0.03424 3.12961 - D11 -1.09444 0.00008 0.00000 0.03685 0.03690 -1.05754 - D12 -1.05715 0.00042 0.00000 -0.00612 -0.00676 -1.06391 - D13 1.04069 -0.00017 0.00000 -0.00828 -0.00892 1.03177 - D14 3.13406 0.00043 0.00000 -0.00562 -0.00625 3.12781 - D15 -3.11531 0.00016 0.00000 -0.01132 -0.01074 -3.12605 - D16 -1.01747 -0.00043 0.00000 -0.01348 -0.01290 -1.03037 - D17 1.07589 0.00016 0.00000 -0.01082 -0.01023 1.06566 - Item Value Threshold Converged? - Maximum Force 0.004779 0.000450 NO - RMS Force 0.001924 0.000300 NO - Maximum Displacement 0.127614 0.001800 NO - RMS Displacement 0.040275 0.001200 NO - Predicted change in Energy=-1.474339D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.068220 0.386806 0.114100 - 2 6 0 -1.410741 0.129966 0.247049 - 3 6 0 -2.264736 1.168703 -0.466490 - 4 8 0 0.568420 1.281291 -0.485418 - 5 8 0 0.790202 -0.536851 0.747621 - 6 1 0 -1.594242 -0.865680 -0.147463 - 7 1 0 -1.640223 0.077563 1.306990 - 8 1 0 -2.036207 1.199022 -1.524614 - 9 1 0 -3.316803 0.931101 -0.350026 - 10 1 0 -2.092614 2.160101 -0.064417 - 11 1 0 1.711223 -0.330320 0.622669 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506973 0.000000 - 3 C 2.528069 1.522308 0.000000 - 4 O 1.187318 2.403983 2.835455 0.000000 - 5 O 1.332572 2.353586 3.703461 2.207988 0.000000 - 6 H 2.097837 1.086565 2.165654 3.066074 2.568049 - 7 H 2.106513 1.085763 2.173898 3.088655 2.568533 - 8 H 2.788134 2.161684 1.082946 2.805491 4.020558 - 9 H 3.459776 2.152066 1.084833 3.903322 4.497466 - 10 H 2.801008 2.164119 1.083585 2.833840 4.030333 - 11 H 1.863430 3.177989 4.386524 2.265203 0.952129 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.734144 0.000000 - 8 H 2.520887 3.071230 0.000000 - 9 H 2.497332 2.507020 1.758227 0.000000 - 10 H 3.067674 2.534242 1.749008 1.758025 0.000000 - 11 H 3.435960 3.444830 4.581805 5.274312 4.598202 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.566168 -0.102731 0.004768 - 2 6 0 0.687874 0.732916 -0.001779 - 3 6 0 1.961898 -0.100311 0.001952 - 4 8 0 -0.612299 -1.289134 -0.001889 - 5 8 0 -1.664323 0.652115 0.001323 - 6 1 0 0.638287 1.368455 -0.881696 - 7 1 0 0.640324 1.401848 0.852125 - 8 1 0 2.003050 -0.750963 -0.862762 - 9 1 0 2.831896 0.547511 -0.015211 - 10 1 0 2.018930 -0.724342 0.885971 - 11 1 0 -2.421141 0.074402 -0.003546 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.4510582 3.8400538 2.9069902 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7998340053 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.74D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999954 -0.009590 -0.000267 -0.000365 Ang= -1.10 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522732. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.846524025 A.U. after 12 cycles - NFock= 12 Conv=0.65D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000260110 -0.000738923 -0.001160622 - 2 6 0.000662508 -0.001592262 -0.000280148 - 3 6 -0.000401005 0.001007109 0.000383329 - 4 8 0.000674505 0.000749424 0.000327043 - 5 8 -0.000458855 0.000414886 0.000384694 - 6 1 -0.000233806 0.000020423 0.000580678 - 7 1 -0.000256865 0.000251521 -0.000074039 - 8 1 -0.000000964 -0.000029932 -0.000077038 - 9 1 0.000189295 -0.000005610 0.000005353 - 10 1 0.000008069 -0.000211559 -0.000055799 - 11 1 0.000077228 0.000134924 -0.000033451 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001592262 RMS 0.000511462 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000741353 RMS 0.000314187 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 19 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.46D-03 DEPred=-1.47D-03 R= 9.88D-01 - TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 2.7941D+00 9.5690D-01 - Trust test= 9.88D-01 RLast= 3.19D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00286 0.01587 0.02243 0.05347 0.05763 - Eigenvalues --- 0.06318 0.06623 0.10200 0.12372 0.15716 - Eigenvalues --- 0.16995 0.17760 0.18829 0.22883 0.25782 - Eigenvalues --- 0.30334 0.37707 0.39434 0.42176 0.44655 - Eigenvalues --- 0.46764 0.46831 0.48261 0.52826 0.57343 - Eigenvalues --- 1.109281000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.66975660D-05 EMin= 2.85507603D-03 - Quartic linear search produced a step of 0.09848. - Iteration 1 RMS(Cart)= 0.00795019 RMS(Int)= 0.00008894 - Iteration 2 RMS(Cart)= 0.00005603 RMS(Int)= 0.00006521 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006521 - Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000041 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84777 0.00017 -0.00006 0.00046 0.00041 2.84818 - R2 2.24371 0.00068 -0.00008 0.00053 0.00046 2.24416 - R3 2.51820 -0.00042 -0.00004 -0.00053 -0.00057 2.51763 - R4 2.87674 0.00051 -0.00030 0.00217 0.00187 2.87861 - R5 2.05331 -0.00019 -0.00006 -0.00103 -0.00109 2.05222 - R6 2.05180 -0.00003 0.00015 -0.00008 0.00008 2.05187 - R7 2.04647 0.00007 0.00003 0.00047 0.00050 2.04697 - R8 2.05004 -0.00018 0.00005 -0.00029 -0.00025 2.04979 - R9 2.04768 -0.00021 -0.00003 -0.00076 -0.00079 2.04689 - R10 1.79926 0.00011 -0.00004 0.00025 0.00022 1.79948 - A1 2.19740 0.00074 -0.00015 0.00337 0.00305 2.20046 - A2 1.95158 -0.00048 0.00021 -0.00217 -0.00212 1.94946 - A3 2.13411 -0.00025 0.00047 -0.00114 -0.00083 2.13327 - A4 1.97459 -0.00044 0.00036 -0.00254 -0.00232 1.97228 - A5 1.86490 0.00035 -0.00031 0.00949 0.00905 1.87396 - A6 1.87735 0.00025 -0.00008 -0.00353 -0.00374 1.87361 - A7 1.93941 0.00039 0.00649 -0.00081 0.00568 1.94509 - A8 1.95189 -0.00036 -0.00610 -0.00077 -0.00687 1.94502 - A9 1.84889 -0.00016 -0.00015 -0.00142 -0.00145 1.84745 - A10 1.93767 0.00001 -0.00007 0.00128 0.00121 1.93888 - A11 1.92226 -0.00007 0.00001 -0.00049 -0.00048 1.92179 - A12 1.94042 -0.00005 0.00021 -0.00180 -0.00159 1.93882 - A13 1.89197 0.00002 -0.00014 -0.00029 -0.00042 1.89154 - A14 1.87907 0.00004 -0.00011 0.00053 0.00042 1.87949 - A15 1.89083 0.00006 0.00010 0.00081 0.00090 1.89174 - A16 1.88741 -0.00019 0.00007 -0.00094 -0.00087 1.88654 - D1 -0.01459 -0.00003 0.00951 0.00526 0.01477 0.00018 - D2 2.12526 0.00044 0.01757 0.00929 0.02685 2.15211 - D3 -2.17916 0.00054 0.01721 0.01052 0.02774 -2.15142 - D4 -3.14159 -0.00072 0.00000 0.00000 -0.00000 -3.14159 - D5 -1.00174 -0.00026 0.00807 0.00403 0.01209 -0.98965 - D6 0.97702 -0.00015 0.00771 0.00526 0.01297 0.98999 - D7 3.13134 0.00038 0.00574 0.00454 0.01028 -3.14156 - D8 0.00373 -0.00030 -0.00332 -0.00054 -0.00386 -0.00014 - D9 1.03393 0.00025 0.00358 0.00798 0.01157 1.04550 - D10 3.12961 0.00024 0.00337 0.00813 0.01150 3.14112 - D11 -1.05754 0.00023 0.00363 0.00766 0.01129 -1.04625 - D12 -1.06391 -0.00018 -0.00067 -0.00192 -0.00265 -1.06656 - D13 1.03177 -0.00019 -0.00088 -0.00177 -0.00271 1.02906 - D14 3.12781 -0.00020 -0.00062 -0.00224 -0.00293 3.12488 - D15 -3.12605 -0.00001 -0.00106 0.00091 -0.00008 -3.12613 - D16 -1.03037 -0.00002 -0.00127 0.00106 -0.00014 -1.03051 - D17 1.06566 -0.00003 -0.00101 0.00059 -0.00035 1.06531 - Item Value Threshold Converged? - Maximum Force 0.000741 0.000450 NO - RMS Force 0.000269 0.000300 YES - Maximum Displacement 0.025207 0.001800 NO - RMS Displacement 0.007948 0.001200 NO - Predicted change in Energy=-2.505007D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.068227 0.385985 0.110882 - 2 6 0 -1.410406 0.125337 0.242511 - 3 6 0 -2.264181 1.167693 -0.468117 - 4 8 0 0.569621 1.291004 -0.472079 - 5 8 0 0.789576 -0.539962 0.741136 - 6 1 0 -1.599311 -0.872293 -0.142738 - 7 1 0 -1.638345 0.081727 1.303224 - 8 1 0 -2.043202 1.195600 -1.528178 - 9 1 0 -3.316432 0.935365 -0.344136 - 10 1 0 -2.083455 2.157934 -0.068104 - 11 1 0 1.710409 -0.326689 0.625598 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507189 0.000000 - 3 C 2.527140 1.523296 0.000000 - 4 O 1.187560 2.406226 2.836487 0.000000 - 5 O 1.332270 2.351844 3.701866 2.207421 0.000000 - 6 H 2.104345 1.085987 2.170130 3.081004 2.568747 - 7 H 2.103958 1.085803 2.169940 3.080449 2.568510 - 8 H 2.792871 2.163616 1.083209 2.819803 4.023257 - 9 H 3.459014 2.152495 1.084702 3.904389 4.495966 - 10 H 2.793130 2.163545 1.083166 2.820208 4.023409 - 11 H 1.862686 3.176565 4.384832 2.263454 0.952243 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.732767 0.000000 - 8 H 2.528372 3.069440 0.000000 - 9 H 2.501338 2.501693 1.758065 0.000000 - 10 H 3.069566 2.527706 1.749149 1.758153 0.000000 - 11 H 3.441260 3.440949 4.587560 5.272788 4.587807 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.565682 -0.102952 -0.000054 - 2 6 0 0.687862 0.733855 0.000044 - 3 6 0 1.961458 -0.101839 -0.000009 - 4 8 0 -0.614409 -1.289512 0.000008 - 5 8 0 -1.662597 0.653169 -0.000008 - 6 1 0 0.641612 1.387176 -0.866212 - 7 1 0 0.641422 1.386520 0.866555 - 8 1 0 2.009309 -0.739324 -0.874459 - 9 1 0 2.832071 0.545163 -0.000419 - 10 1 0 2.009581 -0.738891 0.874690 - 11 1 0 -2.419778 0.075722 -0.000044 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.4367186 3.8427835 2.9073591 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7935453027 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.74D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999998 -0.001851 0.000198 0.000388 Ang= -0.22 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522732. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.846547900 A.U. after 11 cycles - NFock= 11 Conv=0.38D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000053082 -0.000274286 0.000180052 - 2 6 0.000059530 0.000152387 -0.000198230 - 3 6 -0.000251080 0.000008994 -0.000060249 - 4 8 -0.000046965 0.000077585 -0.000060384 - 5 8 0.000086718 -0.000007553 -0.000001993 - 6 1 0.000074119 0.000032159 -0.000022703 - 7 1 0.000020905 0.000017426 0.000108724 - 8 1 0.000012485 -0.000016423 0.000046167 - 9 1 0.000070271 0.000044341 -0.000010102 - 10 1 0.000005106 -0.000020128 0.000005891 - 11 1 0.000021993 -0.000014503 0.000012826 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000274286 RMS 0.000094264 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000229583 RMS 0.000067483 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 19 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -2.39D-05 DEPred=-2.51D-05 R= 9.53D-01 - TightC=F SS= 1.41D+00 RLast= 5.26D-02 DXNew= 2.7941D+00 1.5790D-01 - Trust test= 9.53D-01 RLast= 5.26D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00285 0.01562 0.02243 0.05360 0.05758 - Eigenvalues --- 0.06319 0.06629 0.10274 0.12343 0.15717 - Eigenvalues --- 0.16998 0.17758 0.18829 0.22942 0.26869 - Eigenvalues --- 0.30359 0.37779 0.39425 0.42198 0.44671 - Eigenvalues --- 0.46755 0.46791 0.48285 0.52954 0.57394 - Eigenvalues --- 1.107371000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-6.29181850D-07. - DidBck=F Rises=F RFO-DIIS coefs: 0.98845 0.01155 - Iteration 1 RMS(Cart)= 0.00041278 RMS(Int)= 0.00000019 - Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000018 - Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000025 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84818 -0.00004 -0.00000 -0.00017 -0.00018 2.84800 - R2 2.24416 0.00007 -0.00001 0.00008 0.00007 2.24423 - R3 2.51763 0.00008 0.00001 0.00005 0.00005 2.51768 - R4 2.87861 0.00011 -0.00002 0.00010 0.00007 2.87869 - R5 2.05222 -0.00003 0.00001 -0.00005 -0.00004 2.05218 - R6 2.05187 0.00010 -0.00000 0.00026 0.00026 2.05213 - R7 2.04697 -0.00004 -0.00001 -0.00008 -0.00008 2.04689 - R8 2.04979 -0.00008 0.00000 -0.00017 -0.00017 2.04962 - R9 2.04689 -0.00002 0.00001 -0.00003 -0.00002 2.04687 - R10 1.79948 0.00002 -0.00000 0.00003 0.00003 1.79950 - A1 2.20046 -0.00018 -0.00004 -0.00055 -0.00058 2.19987 - A2 1.94946 0.00017 0.00002 0.00047 0.00049 1.94995 - A3 2.13327 0.00001 0.00001 0.00008 0.00009 2.13336 - A4 1.97228 0.00023 0.00003 0.00078 0.00081 1.97309 - A5 1.87396 -0.00012 -0.00010 -0.00064 -0.00075 1.87321 - A6 1.87361 -0.00010 0.00004 -0.00034 -0.00030 1.87332 - A7 1.94509 -0.00003 -0.00007 0.00008 0.00002 1.94511 - A8 1.94502 -0.00004 0.00008 -0.00014 -0.00006 1.94496 - A9 1.84745 0.00005 0.00002 0.00019 0.00020 1.84765 - A10 1.93888 -0.00004 -0.00001 -0.00017 -0.00018 1.93870 - A11 1.92179 0.00005 0.00001 0.00016 0.00017 1.92195 - A12 1.93882 -0.00002 0.00002 -0.00015 -0.00013 1.93869 - A13 1.89154 0.00001 0.00000 0.00012 0.00012 1.89167 - A14 1.87949 0.00002 -0.00000 0.00006 0.00006 1.87955 - A15 1.89174 -0.00001 -0.00001 -0.00001 -0.00002 1.89171 - A16 1.88654 0.00004 0.00001 0.00009 0.00010 1.88664 - D1 0.00018 -0.00000 -0.00017 -0.00001 -0.00018 0.00000 - D2 2.15211 0.00002 -0.00031 0.00015 -0.00016 2.15195 - D3 -2.15142 -0.00003 -0.00032 -0.00010 -0.00042 -2.15184 - D4 -3.14159 0.00001 0.00000 0.00000 -0.00000 -3.14159 - D5 -0.98965 0.00003 -0.00014 0.00016 0.00002 -0.98964 - D6 0.98999 -0.00002 -0.00015 -0.00009 -0.00024 0.98975 - D7 -3.14156 -0.00000 -0.00012 -0.00006 -0.00018 3.14145 - D8 -0.00014 0.00000 0.00004 -0.00005 -0.00001 -0.00014 - D9 1.04550 -0.00002 -0.00013 0.00023 0.00010 1.04560 - D10 3.14112 -0.00000 -0.00013 0.00038 0.00024 3.14136 - D11 -1.04625 -0.00000 -0.00013 0.00037 0.00024 -1.04601 - D12 -1.06656 0.00000 0.00003 0.00045 0.00048 -1.06608 - D13 1.02906 0.00001 0.00003 0.00059 0.00062 1.02968 - D14 3.12488 0.00002 0.00003 0.00058 0.00062 3.12550 - D15 -3.12613 -0.00001 0.00000 0.00025 0.00025 -3.12588 - D16 -1.03051 0.00000 0.00000 0.00039 0.00039 -1.03012 - D17 1.06531 0.00001 0.00000 0.00038 0.00038 1.06570 - Item Value Threshold Converged? - Maximum Force 0.000230 0.000450 YES - RMS Force 0.000068 0.000300 YES - Maximum Displacement 0.001209 0.001800 YES - RMS Displacement 0.000413 0.001200 YES - Predicted change in Energy=-3.146011D-07 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5072 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1876 -DE/DX = 0.0001 ! - ! R3 R(1,5) 1.3323 -DE/DX = 0.0001 ! - ! R4 R(2,3) 1.5233 -DE/DX = 0.0001 ! - ! R5 R(2,6) 1.086 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0858 -DE/DX = 0.0001 ! - ! R7 R(3,8) 1.0832 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0847 -DE/DX = -0.0001 ! - ! R9 R(3,10) 1.0832 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9522 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 126.0768 -DE/DX = -0.0002 ! - ! A2 A(2,1,5) 111.6957 -DE/DX = 0.0002 ! - ! A3 A(4,1,5) 122.2275 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 113.0031 -DE/DX = 0.0002 ! - ! A5 A(1,2,6) 107.3697 -DE/DX = -0.0001 ! - ! A6 A(1,2,7) 107.3502 -DE/DX = -0.0001 ! - ! A7 A(3,2,6) 111.4456 -DE/DX = 0.0 ! - ! A8 A(3,2,7) 111.4415 -DE/DX = 0.0 ! - ! A9 A(6,2,7) 105.851 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.0896 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.1102 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.0864 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.3775 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 107.687 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.3885 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.0908 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 0.0102 -DE/DX = 0.0 ! - ! D2 D(4,1,2,6) 123.3071 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) -123.2674 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) -179.9999 -DE/DX = 0.0 ! - ! D5 D(5,1,2,6) -56.703 -DE/DX = 0.0 ! - ! D6 D(5,1,2,7) 56.7225 -DE/DX = 0.0 ! - ! D7 D(2,1,5,11) 180.0019 -DE/DX = 0.0 ! - ! D8 D(4,1,5,11) -0.0078 -DE/DX = 0.0 ! - ! D9 D(1,2,3,8) 59.9027 -DE/DX = 0.0 ! - ! D10 D(1,2,3,9) 179.9727 -DE/DX = 0.0 ! - ! D11 D(1,2,3,10) -59.9455 -DE/DX = 0.0 ! - ! D12 D(6,2,3,8) -61.1092 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 58.9608 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 179.0426 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) -179.1138 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -59.0438 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 61.0379 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02748871 RMS(Int)= 0.02007252 - Iteration 2 RMS(Cart)= 0.00081431 RMS(Int)= 0.02006676 - Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.02006676 - Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.02006676 - Iteration 1 RMS(Cart)= 0.01563893 RMS(Int)= 0.01140841 - Iteration 2 RMS(Cart)= 0.00890393 RMS(Int)= 0.01273061 - Iteration 3 RMS(Cart)= 0.00506744 RMS(Int)= 0.01444602 - Iteration 4 RMS(Cart)= 0.00288320 RMS(Int)= 0.01563340 - Iteration 5 RMS(Cart)= 0.00164016 RMS(Int)= 0.01636126 - Iteration 6 RMS(Cart)= 0.00093294 RMS(Int)= 0.01678980 - Iteration 7 RMS(Cart)= 0.00053063 RMS(Int)= 0.01703784 - Iteration 8 RMS(Cart)= 0.00030180 RMS(Int)= 0.01718024 - Iteration 9 RMS(Cart)= 0.00017165 RMS(Int)= 0.01726165 - Iteration 10 RMS(Cart)= 0.00009762 RMS(Int)= 0.01730808 - Iteration 11 RMS(Cart)= 0.00005552 RMS(Int)= 0.01733453 - Iteration 12 RMS(Cart)= 0.00003158 RMS(Int)= 0.01734959 - Iteration 13 RMS(Cart)= 0.00001796 RMS(Int)= 0.01735815 - Iteration 14 RMS(Cart)= 0.00001021 RMS(Int)= 0.01736303 - Iteration 15 RMS(Cart)= 0.00000581 RMS(Int)= 0.01736580 - Iteration 16 RMS(Cart)= 0.00000330 RMS(Int)= 0.01736738 - Iteration 17 RMS(Cart)= 0.00000188 RMS(Int)= 0.01736827 - Iteration 18 RMS(Cart)= 0.00000107 RMS(Int)= 0.01736878 - Iteration 19 RMS(Cart)= 0.00000061 RMS(Int)= 0.01736907 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.065853 0.423439 0.171743 - 2 6 0 -1.412734 0.158940 0.294902 - 3 6 0 -2.261628 1.156388 -0.483310 - 4 8 0 0.567610 1.338656 -0.394860 - 5 8 0 0.787519 -0.576517 0.677868 - 6 1 0 -1.602936 -0.827022 -0.118752 - 7 1 0 -1.637900 0.085910 1.354766 - 8 1 0 -2.002806 1.151039 -1.535195 - 9 1 0 -3.312702 0.905915 -0.388440 - 10 1 0 -2.115853 2.164060 -0.113454 - 11 1 0 1.708075 -0.379107 0.534731 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507098 0.000000 - 3 C 2.526554 1.523528 0.000000 - 4 O 1.187612 2.406089 2.836483 0.000000 - 5 O 1.332995 2.351313 3.694400 2.206126 0.000000 - 6 H 2.105444 1.086005 2.121484 3.078582 2.532120 - 7 H 2.101485 1.085976 2.216638 3.081369 2.603777 - 8 H 2.778918 2.163724 1.083273 2.818262 3.958284 - 9 H 3.458499 2.152860 1.084663 3.904373 4.488477 - 10 H 2.805519 2.163709 1.083257 2.821605 4.070199 - 11 H 1.863528 3.175919 4.376379 2.261749 0.952304 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.733760 0.000000 - 8 H 2.465549 3.101537 0.000000 - 9 H 2.449306 2.552673 1.758113 0.000000 - 10 H 3.034746 2.588980 1.749382 1.758122 0.000000 - 11 H 3.404477 3.476240 4.516257 5.264193 4.637916 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.566132 -0.102556 0.052831 - 2 6 0 0.689205 0.731184 0.071630 - 3 6 0 1.958264 -0.102750 -0.051588 - 4 8 0 -0.617322 -1.288686 0.022890 - 5 8 0 -1.657529 0.655296 -0.053892 - 6 1 0 0.650273 1.398106 -0.784588 - 7 1 0 0.636915 1.369183 0.948880 - 8 1 0 1.953262 -0.687348 -0.963564 - 9 1 0 2.829536 0.543176 -0.064167 - 10 1 0 2.054798 -0.790410 0.779825 - 11 1 0 -2.414001 0.079138 -0.105607 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.4004357 3.8483877 2.9150289 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.8244786261 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.79D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999991 -0.004096 -0.000977 0.000743 Ang= -0.49 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522717. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844950540 A.U. after 12 cycles - NFock= 12 Conv=0.53D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000699919 -0.009478053 -0.015264958 - 2 6 0.000450253 -0.003892663 -0.005221495 - 3 6 -0.000850782 0.005985060 0.007665766 - 4 8 -0.000164493 0.003653685 0.005229700 - 5 8 0.000071241 0.002616409 0.004939267 - 6 1 0.004632828 -0.002651966 0.003602294 - 7 1 -0.004803126 0.003757595 -0.001068200 - 8 1 0.000812348 -0.000966852 0.000690506 - 9 1 0.000071805 0.000027818 0.000061190 - 10 1 -0.000836691 0.000767609 -0.000862049 - 11 1 -0.000083303 0.000181358 0.000227980 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.015264958 RMS 0.004324884 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007906635 RMS 0.002642849 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 20 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00285 0.01553 0.02244 0.05320 0.05799 - Eigenvalues --- 0.06318 0.06632 0.10253 0.12397 0.15710 - Eigenvalues --- 0.16998 0.17743 0.18846 0.22931 0.26849 - Eigenvalues --- 0.30332 0.37761 0.39410 0.42195 0.44669 - Eigenvalues --- 0.46732 0.46784 0.48271 0.52951 0.57394 - Eigenvalues --- 1.107351000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.72668227D-03 EMin= 2.85255261D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.04145415 RMS(Int)= 0.00204057 - Iteration 2 RMS(Cart)= 0.00180393 RMS(Int)= 0.00056891 - Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00056891 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056891 - Iteration 1 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000325 - Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000363 - Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000411 - Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000445 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84800 0.00038 0.00000 -0.00015 -0.00015 2.84785 - R2 2.24426 0.00025 0.00000 0.00033 0.00033 2.24459 - R3 2.51900 -0.00014 0.00000 -0.00103 -0.00103 2.51797 - R4 2.87905 0.00039 0.00000 0.00020 0.00020 2.87925 - R5 2.05225 0.00022 0.00000 -0.00151 -0.00151 2.05074 - R6 2.05220 -0.00030 0.00000 0.00275 0.00275 2.05495 - R7 2.04709 -0.00047 0.00000 0.00012 0.00012 2.04721 - R8 2.04972 -0.00007 0.00000 -0.00092 -0.00092 2.04880 - R9 2.04706 0.00031 0.00000 -0.00111 -0.00111 2.04594 - R10 1.79959 -0.00008 0.00000 -0.00003 -0.00003 1.79956 - A1 2.20029 -0.00032 0.00000 -0.00141 -0.00288 2.19742 - A2 1.94815 0.00059 0.00000 0.00598 0.00451 1.95267 - A3 2.13000 0.00033 0.00000 0.00455 0.00309 2.13310 - A4 1.97143 0.00023 0.00000 0.00350 0.00241 1.97385 - A5 1.87552 -0.00413 0.00000 -0.00007 -0.00119 1.87433 - A6 1.87022 0.00428 0.00000 0.00044 -0.00065 1.86957 - A7 1.87784 0.00735 0.00000 0.06480 0.06497 1.94281 - A8 2.01198 -0.00747 0.00000 -0.06463 -0.06444 1.94755 - A9 1.84873 -0.00032 0.00000 -0.00067 0.00046 1.84919 - A10 1.93867 -0.00239 0.00000 -0.00202 -0.00202 1.93666 - A11 1.92205 -0.00005 0.00000 0.00067 0.00067 1.92272 - A12 1.93867 0.00244 0.00000 0.00040 0.00040 1.93907 - A13 1.89159 0.00078 0.00000 -0.00068 -0.00068 1.89091 - A14 1.87966 -0.00002 0.00000 0.00011 0.00011 1.87977 - A15 1.89162 -0.00076 0.00000 0.00155 0.00155 1.89317 - A16 1.88679 -0.00013 0.00000 -0.00013 -0.00013 1.88667 - D1 0.07115 -0.00132 0.00000 0.09945 0.09938 0.17053 - D2 2.13953 0.00520 0.00000 0.18149 0.18133 2.32086 - D3 -2.16341 0.00492 0.00000 0.18090 0.18099 -1.98242 - D4 -2.96706 -0.00791 0.00000 0.00000 0.00001 -2.96706 - D5 -0.89869 -0.00139 0.00000 0.08204 0.08196 -0.81673 - D6 1.08157 -0.00167 0.00000 0.08145 0.08162 1.16319 - D7 3.09215 0.00336 0.00000 0.06160 0.06176 -3.12927 - D8 0.04913 -0.00288 0.00000 -0.03281 -0.03297 0.01616 - D9 1.01525 0.00019 0.00000 0.03752 0.03753 1.05278 - D10 3.11096 -0.00041 0.00000 0.03581 0.03582 -3.13641 - D11 -1.07647 0.00018 0.00000 0.03845 0.03846 -1.03801 - D12 -1.05178 0.00035 0.00000 -0.00680 -0.00743 -1.05921 - D13 1.04393 -0.00025 0.00000 -0.00851 -0.00914 1.03479 - D14 3.13969 0.00035 0.00000 -0.00586 -0.00650 3.13319 - D15 -3.10965 0.00014 0.00000 -0.01211 -0.01148 -3.12113 - D16 -1.01394 -0.00046 0.00000 -0.01382 -0.01319 -1.02713 - D17 1.08182 0.00013 0.00000 -0.01118 -0.01055 1.07127 - Item Value Threshold Converged? - Maximum Force 0.004623 0.000450 NO - RMS Force 0.001923 0.000300 NO - Maximum Displacement 0.145043 0.001800 NO - RMS Displacement 0.041434 0.001200 NO - Predicted change in Energy=-1.507813D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.066653 0.407359 0.149858 - 2 6 0 -1.412161 0.143216 0.270018 - 3 6 0 -2.263341 1.153994 -0.488452 - 4 8 0 0.564938 1.378728 -0.318106 - 5 8 0 0.791950 -0.599220 0.635832 - 6 1 0 -1.590957 -0.867136 -0.083381 - 7 1 0 -1.650741 0.135337 1.330926 - 8 1 0 -2.031986 1.138951 -1.546691 - 9 1 0 -3.315558 0.923178 -0.365958 - 10 1 0 -2.088485 2.159628 -0.127489 - 11 1 0 1.712187 -0.372334 0.543444 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507017 0.000000 - 3 C 2.528592 1.523634 0.000000 - 4 O 1.187786 2.404433 2.842303 0.000000 - 5 O 1.332451 2.354386 3.697645 2.207670 0.000000 - 6 H 2.103903 1.085205 2.168214 3.122000 2.503456 - 7 H 2.101989 1.087431 2.173264 3.028953 2.643760 - 8 H 2.796031 2.162430 1.083337 2.882867 3.969792 - 9 H 3.459984 2.153074 1.084178 3.907437 4.493651 - 10 H 2.791414 2.163642 1.082667 2.772507 4.060887 - 11 H 1.862958 3.178380 4.381702 2.263772 0.952286 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.734586 0.000000 - 8 H 2.521936 3.071362 0.000000 - 9 H 2.501864 2.504341 1.757341 0.000000 - 10 H 3.067699 2.533051 1.749031 1.758233 0.000000 - 11 H 3.398308 3.491008 4.546589 5.271013 4.615852 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.566455 -0.102026 0.021817 - 2 6 0 0.690401 0.727104 0.084728 - 3 6 0 1.960627 -0.100783 -0.065570 - 4 8 0 -0.619607 -1.288537 0.036032 - 5 8 0 -1.658519 0.657059 -0.059497 - 6 1 0 0.618852 1.483886 -0.689759 - 7 1 0 0.672499 1.264301 1.030035 - 8 1 0 1.977456 -0.615175 -1.018847 - 9 1 0 2.833313 0.539974 -0.008210 - 10 1 0 2.032662 -0.849031 0.713600 - 11 1 0 -2.417214 0.082096 -0.084956 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.4032875 3.8383696 2.9115835 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7630988255 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.72D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999949 -0.010058 -0.000224 0.000279 Ang= -1.15 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522731. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.846417616 A.U. after 12 cycles - NFock= 12 Conv=0.70D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000263512 -0.000133023 -0.001787763 - 2 6 0.000154252 -0.001584009 -0.000255230 - 3 6 0.000480275 0.000688397 0.000932025 - 4 8 0.000157651 0.000113579 0.000576698 - 5 8 -0.000360696 0.000636773 0.000843536 - 6 1 -0.000273795 -0.000061679 0.000387492 - 7 1 -0.000114128 0.000315498 -0.000572978 - 8 1 -0.000058778 -0.000006863 -0.000170057 - 9 1 -0.000204796 -0.000120832 0.000047302 - 10 1 -0.000003889 0.000105596 0.000015556 - 11 1 -0.000039607 0.000046562 -0.000016582 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001787763 RMS 0.000546292 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001153456 RMS 0.000345691 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 20 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.47D-03 DEPred=-1.51D-03 R= 9.73D-01 - TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 2.7941D+00 9.8134D-01 - Trust test= 9.73D-01 RLast= 3.27D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00285 0.01593 0.02242 0.05360 0.05760 - Eigenvalues --- 0.06333 0.06624 0.10314 0.12405 0.15714 - Eigenvalues --- 0.16997 0.17758 0.18851 0.22940 0.26859 - Eigenvalues --- 0.30356 0.37783 0.39416 0.42202 0.44669 - Eigenvalues --- 0.46781 0.46791 0.48283 0.52955 0.57395 - Eigenvalues --- 1.107431000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.81609864D-05 EMin= 2.85276798D-03 - Quartic linear search produced a step of 0.08338. - Iteration 1 RMS(Cart)= 0.00692956 RMS(Int)= 0.00007025 - Iteration 2 RMS(Cart)= 0.00004019 RMS(Int)= 0.00005592 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005592 - Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000076 - Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000085 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84785 0.00017 -0.00001 0.00056 0.00054 2.84839 - R2 2.24459 -0.00007 0.00003 -0.00009 -0.00006 2.24453 - R3 2.51797 -0.00043 -0.00009 -0.00053 -0.00062 2.51735 - R4 2.87925 -0.00009 0.00002 0.00045 0.00047 2.87972 - R5 2.05074 -0.00002 -0.00013 -0.00054 -0.00067 2.05007 - R6 2.05495 -0.00054 0.00023 -0.00117 -0.00094 2.05401 - R7 2.04721 0.00015 0.00001 0.00056 0.00057 2.04779 - R8 2.04880 0.00023 -0.00008 0.00059 0.00051 2.04931 - R9 2.04594 0.00010 -0.00009 0.00012 0.00003 2.04597 - R10 1.79956 -0.00003 -0.00000 -0.00001 -0.00002 1.79955 - A1 2.19742 0.00044 -0.00024 0.00190 0.00152 2.19894 - A2 1.95267 -0.00041 0.00038 -0.00160 -0.00136 1.95130 - A3 2.13310 -0.00003 0.00026 -0.00029 -0.00018 2.13292 - A4 1.97385 -0.00053 0.00020 -0.00208 -0.00200 1.97185 - A5 1.87433 0.00039 -0.00010 0.00785 0.00765 1.88198 - A6 1.86957 0.00027 -0.00005 -0.00322 -0.00339 1.86618 - A7 1.94281 0.00053 0.00542 -0.00093 0.00450 1.94730 - A8 1.94755 -0.00052 -0.00537 -0.00097 -0.00635 1.94120 - A9 1.84919 -0.00010 0.00004 -0.00032 -0.00017 1.84902 - A10 1.93666 0.00010 -0.00017 0.00178 0.00161 1.93827 - A11 1.92272 -0.00014 0.00006 -0.00080 -0.00075 1.92197 - A12 1.93907 0.00006 0.00003 -0.00065 -0.00062 1.93845 - A13 1.89091 -0.00002 -0.00006 -0.00078 -0.00084 1.89007 - A14 1.87977 -0.00003 0.00001 0.00019 0.00020 1.87997 - A15 1.89317 0.00003 0.00013 0.00026 0.00039 1.89356 - A16 1.88667 -0.00010 -0.00001 -0.00022 -0.00023 1.88644 - D1 0.17053 -0.00027 0.00829 0.00384 0.01212 0.18265 - D2 2.32086 0.00035 0.01512 0.00691 0.02203 2.34288 - D3 -1.98242 0.00055 0.01509 0.00872 0.02381 -1.95861 - D4 -2.96706 -0.00115 0.00000 0.00000 -0.00000 -2.96706 - D5 -0.81673 -0.00054 0.00683 0.00307 0.00990 -0.80682 - D6 1.16319 -0.00034 0.00681 0.00488 0.01169 1.17487 - D7 -3.12927 0.00043 0.00515 0.00216 0.00731 -3.12196 - D8 0.01616 -0.00042 -0.00275 -0.00153 -0.00428 0.01188 - D9 1.05278 0.00036 0.00313 0.00834 0.01147 1.06425 - D10 -3.13641 0.00031 0.00299 0.00799 0.01097 -3.12544 - D11 -1.03801 0.00030 0.00321 0.00736 0.01056 -1.02745 - D12 -1.05921 -0.00017 -0.00062 0.00030 -0.00038 -1.05959 - D13 1.03479 -0.00022 -0.00076 -0.00006 -0.00088 1.03391 - D14 3.13319 -0.00023 -0.00054 -0.00069 -0.00128 3.13190 - D15 -3.12113 -0.00005 -0.00096 0.00195 0.00106 -3.12007 - D16 -1.02713 -0.00010 -0.00110 0.00160 0.00056 -1.02657 - D17 1.07127 -0.00012 -0.00088 0.00097 0.00015 1.07141 - Item Value Threshold Converged? - Maximum Force 0.000536 0.000450 NO - RMS Force 0.000221 0.000300 YES - Maximum Displacement 0.024048 0.001800 NO - RMS Displacement 0.006928 0.001200 NO - Predicted change in Energy=-1.782714D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.066694 0.406975 0.147637 - 2 6 0 -1.411905 0.139270 0.266151 - 3 6 0 -2.262464 1.152910 -0.489689 - 4 8 0 0.564743 1.385481 -0.305381 - 5 8 0 0.792154 -0.600681 0.630222 - 6 1 0 -1.595120 -0.872359 -0.080170 - 7 1 0 -1.649456 0.139319 1.326810 - 8 1 0 -2.038720 1.135410 -1.549835 - 9 1 0 -3.315180 0.926951 -0.360207 - 10 1 0 -2.080355 2.158125 -0.131116 - 11 1 0 1.712109 -0.369701 0.545577 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507304 0.000000 - 3 C 2.527367 1.523880 0.000000 - 4 O 1.187752 2.405583 2.842739 0.000000 - 5 O 1.332123 2.353286 3.695941 2.207241 0.000000 - 6 H 2.109554 1.084850 2.171352 3.132663 2.505503 - 7 H 2.099347 1.086935 2.168598 3.019875 2.644673 - 8 H 2.800857 2.164024 1.083641 2.896416 3.972469 - 9 H 3.459097 2.152956 1.084451 3.907309 4.492750 - 10 H 2.784610 2.163429 1.082680 2.761140 4.054869 - 11 H 1.862518 3.177514 4.380338 2.263016 0.952278 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.733793 0.000000 - 8 H 2.527416 3.069009 0.000000 - 9 H 2.504904 2.498205 1.757276 0.000000 - 10 H 3.069509 2.527212 1.749413 1.758711 0.000000 - 11 H 3.403232 3.488488 4.552454 5.270236 4.607668 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.566083 -0.102227 0.017946 - 2 6 0 0.690472 0.727450 0.086319 - 3 6 0 1.959847 -0.101591 -0.067267 - 4 8 0 -0.621107 -1.288541 0.037574 - 5 8 0 -1.657202 0.657943 -0.060492 - 6 1 0 0.622167 1.497109 -0.675165 - 7 1 0 0.673953 1.248719 1.039962 - 8 1 0 1.983580 -0.602920 -1.027676 - 9 1 0 2.833438 0.536871 0.005106 - 10 1 0 2.024452 -0.860514 0.702186 - 11 1 0 -2.416540 0.083723 -0.083062 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.3948547 3.8406122 2.9125448 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7721454277 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.71D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999999 -0.001614 0.000172 0.000328 Ang= -0.19 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522731. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.846434830 A.U. after 11 cycles - NFock= 11 Conv=0.54D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000108469 -0.000233687 -0.000443945 - 2 6 -0.000029323 -0.000155980 -0.000388240 - 3 6 0.000075746 0.000219442 0.000416337 - 4 8 -0.000117394 -0.000057576 0.000010599 - 5 8 -0.000017790 0.000235088 0.000482268 - 6 1 0.000035144 -0.000008615 -0.000029231 - 7 1 0.000021612 0.000019579 -0.000054790 - 8 1 -0.000015097 -0.000012273 -0.000004386 - 9 1 -0.000069093 -0.000001052 -0.000004630 - 10 1 -0.000005140 0.000003335 0.000019973 - 11 1 0.000012867 -0.000008263 -0.000003953 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000482268 RMS 0.000172669 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000537241 RMS 0.000130037 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 20 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.72D-05 DEPred=-1.78D-05 R= 9.66D-01 - TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 2.7941D+00 1.3479D-01 - Trust test= 9.66D-01 RLast= 4.49D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00285 0.01608 0.02241 0.05368 0.05759 - Eigenvalues --- 0.06324 0.06628 0.10350 0.12380 0.15726 - Eigenvalues --- 0.16996 0.17761 0.18847 0.22977 0.27471 - Eigenvalues --- 0.30343 0.37841 0.39372 0.42143 0.44659 - Eigenvalues --- 0.46597 0.46792 0.48289 0.53050 0.57425 - Eigenvalues --- 1.106891000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-1.96847797D-07. - DidBck=F Rises=F RFO-DIIS coefs: 0.97963 0.02037 - Iteration 1 RMS(Cart)= 0.00023953 RMS(Int)= 0.00000022 - Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000021 - Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000022 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84839 -0.00003 -0.00001 -0.00004 -0.00005 2.84834 - R2 2.24453 -0.00010 0.00000 -0.00007 -0.00007 2.24446 - R3 2.51735 -0.00000 0.00001 -0.00006 -0.00005 2.51730 - R4 2.87972 -0.00007 -0.00001 -0.00022 -0.00023 2.87949 - R5 2.05007 0.00001 0.00001 0.00004 0.00006 2.05013 - R6 2.05401 -0.00006 0.00002 -0.00013 -0.00011 2.05390 - R7 2.04779 0.00000 -0.00001 0.00001 0.00000 2.04779 - R8 2.04931 0.00007 -0.00001 0.00015 0.00014 2.04945 - R9 2.04597 0.00001 -0.00000 0.00004 0.00004 2.04601 - R10 1.79955 0.00001 0.00000 0.00002 0.00002 1.79957 - A1 2.19894 -0.00012 -0.00003 -0.00034 -0.00037 2.19857 - A2 1.95130 0.00005 0.00003 0.00013 0.00016 1.95146 - A3 2.13292 0.00007 0.00000 0.00021 0.00021 2.13313 - A4 1.97185 0.00008 0.00004 0.00028 0.00032 1.97217 - A5 1.88198 -0.00006 -0.00016 -0.00030 -0.00045 1.88153 - A6 1.86618 -0.00002 0.00007 -0.00004 0.00003 1.86620 - A7 1.94730 0.00020 -0.00009 0.00006 -0.00003 1.94727 - A8 1.94120 -0.00024 0.00013 -0.00018 -0.00005 1.94115 - A9 1.84902 0.00003 0.00000 0.00016 0.00017 1.84919 - A10 1.93827 0.00000 -0.00003 0.00010 0.00007 1.93834 - A11 1.92197 0.00002 0.00002 0.00006 0.00007 1.92204 - A12 1.93845 -0.00001 0.00001 -0.00003 -0.00002 1.93843 - A13 1.89007 -0.00002 0.00002 -0.00014 -0.00012 1.88995 - A14 1.87997 0.00001 -0.00000 0.00011 0.00011 1.88008 - A15 1.89356 -0.00001 -0.00001 -0.00010 -0.00011 1.89345 - A16 1.88644 0.00002 0.00000 0.00008 0.00009 1.88652 - D1 0.18265 -0.00023 -0.00025 -0.00007 -0.00032 0.18233 - D2 2.34288 0.00003 -0.00045 -0.00002 -0.00047 2.34242 - D3 -1.95861 0.00003 -0.00048 0.00001 -0.00048 -1.95908 - D4 -2.96706 -0.00054 0.00000 0.00000 -0.00000 -2.96706 - D5 -0.80682 -0.00027 -0.00020 0.00005 -0.00015 -0.80697 - D6 1.17487 -0.00028 -0.00024 0.00008 -0.00016 1.17471 - D7 -3.12196 0.00014 -0.00015 -0.00035 -0.00050 -3.12245 - D8 0.01188 -0.00015 0.00009 -0.00028 -0.00020 0.01168 - D9 1.06425 0.00009 -0.00023 0.00017 -0.00006 1.06418 - D10 -3.12544 0.00009 -0.00022 0.00010 -0.00013 -3.12556 - D11 -1.02745 0.00008 -0.00022 -0.00002 -0.00023 -1.02768 - D12 -1.05959 -0.00003 0.00001 0.00031 0.00032 -1.05927 - D13 1.03391 -0.00004 0.00002 0.00023 0.00025 1.03417 - D14 3.13190 -0.00004 0.00003 0.00012 0.00015 3.13205 - D15 -3.12007 -0.00004 -0.00002 0.00018 0.00016 -3.11992 - D16 -1.02657 -0.00005 -0.00001 0.00011 0.00010 -1.02648 - D17 1.07141 -0.00005 -0.00000 -0.00001 -0.00001 1.07141 - Item Value Threshold Converged? - Maximum Force 0.000117 0.000450 YES - RMS Force 0.000037 0.000300 YES - Maximum Displacement 0.000711 0.001800 YES - RMS Displacement 0.000240 0.001200 YES - Predicted change in Energy=-9.944586D-08 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5073 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1878 -DE/DX = -0.0001 ! - ! R3 R(1,5) 1.3321 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5239 -DE/DX = -0.0001 ! - ! R5 R(2,6) 1.0849 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0869 -DE/DX = -0.0001 ! - ! R7 R(3,8) 1.0836 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0845 -DE/DX = 0.0001 ! - ! R9 R(3,10) 1.0827 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9523 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 125.9898 -DE/DX = -0.0001 ! - ! A2 A(2,1,5) 111.8013 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 122.2072 -DE/DX = 0.0001 ! - ! A4 A(1,2,3) 112.9787 -DE/DX = 0.0001 ! - ! A5 A(1,2,6) 107.8295 -DE/DX = -0.0001 ! - ! A6 A(1,2,7) 106.9242 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 111.5722 -DE/DX = 0.0002 ! - ! A8 A(3,2,7) 111.2225 -DE/DX = -0.0002 ! - ! A9 A(6,2,7) 105.9411 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.0545 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.1209 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.065 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.293 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 107.7145 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.4931 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.085 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 10.465 -DE/DX = -0.0002 ! - ! D2 D(4,1,2,6) 134.2373 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) -112.2199 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) -169.9999 -DE/DX = -0.0005 ! - ! D5 D(5,1,2,6) -46.2276 -DE/DX = -0.0003 ! - ! D6 D(5,1,2,7) 67.3153 -DE/DX = -0.0003 ! - ! D7 D(2,1,5,11) -178.875 -DE/DX = 0.0001 ! - ! D8 D(4,1,5,11) 0.6805 -DE/DX = -0.0002 ! - ! D9 D(1,2,3,8) 60.9769 -DE/DX = 0.0001 ! - ! D10 D(1,2,3,9) -179.0743 -DE/DX = 0.0001 ! - ! D11 D(1,2,3,10) -58.8685 -DE/DX = 0.0001 ! - ! D12 D(6,2,3,8) -60.7098 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 59.2389 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 179.4448 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) -178.7671 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -58.8183 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 61.3875 -DE/DX = -0.0001 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02750325 RMS(Int)= 0.02007180 - Iteration 2 RMS(Cart)= 0.00081149 RMS(Int)= 0.02006605 - Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.02006605 - Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.02006605 - Iteration 1 RMS(Cart)= 0.01567499 RMS(Int)= 0.01140656 - Iteration 2 RMS(Cart)= 0.00893263 RMS(Int)= 0.01272844 - Iteration 3 RMS(Cart)= 0.00508583 RMS(Int)= 0.01444331 - Iteration 4 RMS(Cart)= 0.00289402 RMS(Int)= 0.01563008 - Iteration 5 RMS(Cart)= 0.00164626 RMS(Int)= 0.01635740 - Iteration 6 RMS(Cart)= 0.00093629 RMS(Int)= 0.01678552 - Iteration 7 RMS(Cart)= 0.00053244 RMS(Int)= 0.01703327 - Iteration 8 RMS(Cart)= 0.00030277 RMS(Int)= 0.01717546 - Iteration 9 RMS(Cart)= 0.00017216 RMS(Int)= 0.01725673 - Iteration 10 RMS(Cart)= 0.00009789 RMS(Int)= 0.01730307 - Iteration 11 RMS(Cart)= 0.00005566 RMS(Int)= 0.01732946 - Iteration 12 RMS(Cart)= 0.00003165 RMS(Int)= 0.01734448 - Iteration 13 RMS(Cart)= 0.00001800 RMS(Int)= 0.01735302 - Iteration 14 RMS(Cart)= 0.00001023 RMS(Int)= 0.01735788 - Iteration 15 RMS(Cart)= 0.00000582 RMS(Int)= 0.01736065 - Iteration 16 RMS(Cart)= 0.00000331 RMS(Int)= 0.01736222 - Iteration 17 RMS(Cart)= 0.00000188 RMS(Int)= 0.01736311 - Iteration 18 RMS(Cart)= 0.00000107 RMS(Int)= 0.01736362 - Iteration 19 RMS(Cart)= 0.00000061 RMS(Int)= 0.01736391 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.063184 0.438959 0.210925 - 2 6 0 -1.416143 0.171115 0.319313 - 3 6 0 -2.255729 1.140505 -0.503980 - 4 8 0 0.564120 1.424139 -0.224036 - 5 8 0 0.784221 -0.625869 0.561052 - 6 1 0 -1.603304 -0.829403 -0.056167 - 7 1 0 -1.652760 0.142313 1.379764 - 8 1 0 -1.992061 1.089322 -1.553929 - 9 1 0 -3.308511 0.899200 -0.405414 - 10 1 0 -2.105365 2.161310 -0.175682 - 11 1 0 1.704848 -0.409891 0.448155 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507281 0.000000 - 3 C 2.525987 1.523953 0.000000 - 4 O 1.187732 2.405563 2.847870 0.000000 - 5 O 1.332795 2.352706 3.673645 2.206205 0.000000 - 6 H 2.111223 1.084920 2.122906 3.131191 2.474402 - 7 H 2.097295 1.086910 2.215502 3.021557 2.683146 - 8 H 2.785986 2.164214 1.083759 2.900824 3.888800 - 9 H 3.458327 2.153229 1.084571 3.912253 4.473293 - 10 H 2.796170 2.163544 1.082789 2.769821 4.081771 - 11 H 1.863299 3.177224 4.358492 2.262027 0.952337 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.734524 0.000000 - 8 H 2.464940 3.101371 0.000000 - 9 H 2.453115 2.549755 1.757348 0.000000 - 10 H 3.034915 2.588554 1.749731 1.758765 0.000000 - 11 H 3.372566 3.527939 4.463532 5.251292 4.638747 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.567993 -0.101452 0.070321 - 2 6 0 0.695779 0.715284 0.158190 - 3 6 0 1.950941 -0.103587 -0.118305 - 4 8 0 -0.633236 -1.287328 0.058185 - 5 8 0 -1.640776 0.667904 -0.112896 - 6 1 0 0.640590 1.498514 -0.590513 - 7 1 0 0.677142 1.219292 1.120999 - 8 1 0 1.917513 -0.545590 -1.107269 - 9 1 0 2.830013 0.528762 -0.057800 - 10 1 0 2.056669 -0.907891 0.598877 - 11 1 0 -2.402199 0.100838 -0.187846 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.2702111 3.8530989 2.9330588 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.8204946545 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.74D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999983 -0.004933 -0.000937 0.002808 Ang= -0.66 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522731. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844635958 A.U. after 12 cycles - NFock= 12 Conv=0.52D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000459592 -0.007464101 -0.016873047 - 2 6 0.000554828 -0.005481410 -0.004629761 - 3 6 -0.000743203 0.006564829 0.007695761 - 4 8 -0.000079853 0.002803982 0.005755169 - 5 8 0.000370125 0.002250325 0.005612469 - 6 1 0.004402662 -0.002475298 0.003710622 - 7 1 -0.004965586 0.003875207 -0.001396866 - 8 1 0.000792244 -0.000968835 0.000705875 - 9 1 0.000047560 0.000013572 0.000055262 - 10 1 -0.000822669 0.000761497 -0.000839031 - 11 1 -0.000015699 0.000120233 0.000203548 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.016873047 RMS 0.004465250 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.008339131 RMS 0.002724198 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 21 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00285 0.01603 0.02242 0.05333 0.05788 - Eigenvalues --- 0.06321 0.06631 0.10336 0.12433 0.15721 - Eigenvalues --- 0.16997 0.17747 0.18867 0.22974 0.27455 - Eigenvalues --- 0.30321 0.37827 0.39355 0.42142 0.44658 - Eigenvalues --- 0.46583 0.46782 0.48274 0.53047 0.57425 - Eigenvalues --- 1.106871000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.71518365D-03 EMin= 2.85246045D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.04087351 RMS(Int)= 0.00195042 - Iteration 2 RMS(Cart)= 0.00172201 RMS(Int)= 0.00055533 - Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00055533 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055533 - Iteration 1 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000294 - Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000328 - Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000372 - Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000403 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84835 0.00069 0.00000 0.00104 0.00104 2.84939 - R2 2.24449 0.00018 0.00000 -0.00015 -0.00015 2.24434 - R3 2.51862 -0.00017 0.00000 -0.00215 -0.00215 2.51646 - R4 2.87985 0.00034 0.00000 -0.00055 -0.00055 2.87931 - R5 2.05020 0.00024 0.00000 -0.00113 -0.00113 2.04907 - R6 2.05396 -0.00038 0.00000 0.00044 0.00044 2.05441 - R7 2.04801 -0.00045 0.00000 0.00050 0.00050 2.04851 - R8 2.04954 -0.00004 0.00000 0.00059 0.00059 2.05013 - R9 2.04617 0.00035 0.00000 -0.00054 -0.00054 2.04564 - R10 1.79966 -0.00001 0.00000 0.00004 0.00004 1.79969 - A1 2.19897 -0.00060 0.00000 -0.00356 -0.00496 2.19401 - A2 1.94991 0.00111 0.00000 0.00723 0.00584 1.95575 - A3 2.13026 0.00006 0.00000 0.00456 0.00317 2.13342 - A4 1.97015 -0.00031 0.00000 0.00020 -0.00086 1.96929 - A5 1.88420 -0.00386 0.00000 0.00134 0.00037 1.88458 - A6 1.86349 0.00459 0.00000 0.00270 0.00146 1.86495 - A7 1.88032 0.00753 0.00000 0.06256 0.06279 1.94311 - A8 2.00866 -0.00768 0.00000 -0.06632 -0.06618 1.94248 - A9 1.85009 -0.00032 0.00000 0.00252 0.00364 1.85372 - A10 1.93832 -0.00239 0.00000 -0.00099 -0.00099 1.93733 - A11 1.92214 -0.00006 0.00000 0.00054 0.00054 1.92268 - A12 1.93841 0.00240 0.00000 0.00032 0.00032 1.93873 - A13 1.88988 0.00078 0.00000 -0.00205 -0.00205 1.88783 - A14 1.88018 0.00002 0.00000 0.00130 0.00130 1.88149 - A15 1.89335 -0.00075 0.00000 0.00087 0.00087 1.89422 - A16 1.88667 -0.00009 0.00000 -0.00017 -0.00017 1.88650 - D1 0.25354 -0.00151 0.00000 0.09710 0.09699 0.35053 - D2 2.32993 0.00510 0.00000 0.17581 0.17565 2.50558 - D3 -1.97059 0.00514 0.00000 0.18065 0.18073 -1.78986 - D4 -2.79253 -0.00834 0.00000 0.00000 0.00000 -2.79252 - D5 -0.71614 -0.00173 0.00000 0.07872 0.07867 -0.63747 - D6 1.26652 -0.00169 0.00000 0.08355 0.08375 1.35027 - D7 3.11141 0.00343 0.00000 0.05640 0.05661 -3.11516 - D8 0.06100 -0.00304 0.00000 -0.03575 -0.03596 0.02503 - D9 1.03390 0.00029 0.00000 0.03709 0.03701 1.07090 - D10 3.12730 -0.00032 0.00000 0.03424 0.03416 -3.12173 - D11 -1.05808 0.00026 0.00000 0.03589 0.03581 -1.02227 - D12 -1.04475 0.00029 0.00000 -0.00604 -0.00662 -1.05137 - D13 1.04866 -0.00032 0.00000 -0.00889 -0.00947 1.03919 - D14 -3.13672 0.00026 0.00000 -0.00724 -0.00782 3.13864 - D15 -3.10404 0.00012 0.00000 -0.01250 -0.01183 -3.11587 - D16 -1.01063 -0.00049 0.00000 -0.01535 -0.01468 -1.02532 - D17 1.08718 0.00009 0.00000 -0.01370 -0.01303 1.07414 - Item Value Threshold Converged? - Maximum Force 0.004609 0.000450 NO - RMS Force 0.001939 0.000300 NO - Maximum Displacement 0.151668 0.001800 NO - RMS Displacement 0.040831 0.001200 NO - Predicted change in Energy=-1.499024D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.063663 0.424588 0.189003 - 2 6 0 -1.415889 0.154505 0.296398 - 3 6 0 -2.256359 1.137835 -0.508723 - 4 8 0 0.558433 1.451711 -0.143776 - 5 8 0 0.791641 -0.640891 0.517801 - 6 1 0 -1.593391 -0.867360 -0.019888 - 7 1 0 -1.667436 0.193105 1.353336 - 8 1 0 -2.019943 1.077108 -1.564907 - 9 1 0 -3.311268 0.916848 -0.385027 - 10 1 0 -2.078243 2.156198 -0.187744 - 11 1 0 1.711291 -0.401946 0.453528 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507830 0.000000 - 3 C 2.525479 1.523663 0.000000 - 4 O 1.187655 2.403008 2.855654 0.000000 - 5 O 1.331656 2.356876 3.675313 2.207047 0.000000 - 6 H 2.111537 1.084321 2.167785 3.166036 2.455356 - 7 H 2.099037 1.087145 2.169472 2.963095 2.727770 - 8 H 2.800606 2.163454 1.084023 2.967821 3.897974 - 9 H 3.458610 2.153594 1.084882 3.913932 4.480571 - 10 H 2.779959 2.163303 1.082504 2.729523 4.069121 - 11 H 1.862206 3.180186 4.363382 2.263162 0.952356 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.736610 0.000000 - 8 H 2.519918 3.069506 0.000000 - 9 H 2.503562 2.499579 1.756508 0.000000 - 10 H 3.066783 2.529314 1.750546 1.759335 0.000000 - 11 H 3.370705 3.546764 4.492637 5.260085 4.616915 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.567282 -0.100691 0.040067 - 2 6 0 0.697764 0.709200 0.171543 - 3 6 0 1.952333 -0.100431 -0.131945 - 4 8 0 -0.637803 -1.285879 0.069726 - 5 8 0 -1.641064 0.671066 -0.117062 - 6 1 0 0.614653 1.568605 -0.484404 - 7 1 0 0.716785 1.101763 1.185159 - 8 1 0 1.940348 -0.467862 -1.151727 - 9 1 0 2.835454 0.516824 -0.005212 - 10 1 0 2.032791 -0.955507 0.526983 - 11 1 0 -2.405987 0.106211 -0.170094 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.2757595 3.8416039 2.9314441 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7805288918 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.62D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999946 -0.010389 -0.000254 0.000719 Ang= -1.19 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522731. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.846109283 A.U. after 12 cycles - NFock= 12 Conv=0.69D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000461923 -0.000592772 -0.002142381 - 2 6 0.000579369 -0.002064972 -0.000994995 - 3 6 -0.000601893 0.001199209 0.000913514 - 4 8 0.000476992 0.000555163 0.000457749 - 5 8 0.000007663 0.000491247 0.001399561 - 6 1 -0.000081257 0.000065268 0.000441390 - 7 1 -0.000223243 0.000326887 -0.000040849 - 8 1 0.000024791 -0.000008164 0.000007108 - 9 1 0.000262052 0.000042336 0.000030018 - 10 1 0.000005627 -0.000030543 -0.000049076 - 11 1 0.000011823 0.000016342 -0.000022039 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002142381 RMS 0.000712764 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001587804 RMS 0.000412356 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 21 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.47D-03 DEPred=-1.50D-03 R= 9.83D-01 - TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 2.7941D+00 9.6554D-01 - Trust test= 9.83D-01 RLast= 3.22D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00285 0.01645 0.02241 0.05373 0.05763 - Eigenvalues --- 0.06326 0.06624 0.10346 0.12395 0.15726 - Eigenvalues --- 0.16997 0.17746 0.18834 0.22977 0.27472 - Eigenvalues --- 0.30343 0.37840 0.39371 0.42143 0.44662 - Eigenvalues --- 0.46585 0.46791 0.48283 0.53051 0.57426 - Eigenvalues --- 1.106951000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.19160453D-05 EMin= 2.85197821D-03 - Quartic linear search produced a step of 0.09002. - Iteration 1 RMS(Cart)= 0.00673086 RMS(Int)= 0.00007014 - Iteration 2 RMS(Cart)= 0.00003742 RMS(Int)= 0.00005807 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005807 - Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000066 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84939 0.00014 0.00009 0.00009 0.00018 2.84957 - R2 2.24434 0.00055 -0.00001 0.00039 0.00038 2.24472 - R3 2.51646 -0.00006 -0.00019 0.00010 -0.00009 2.51637 - R4 2.87931 0.00047 -0.00005 0.00149 0.00144 2.88074 - R5 2.04907 -0.00018 -0.00010 -0.00083 -0.00093 2.04814 - R6 2.05441 0.00002 0.00004 0.00019 0.00023 2.05464 - R7 2.04851 -0.00000 0.00004 0.00022 0.00026 2.04877 - R8 2.05013 -0.00026 0.00005 -0.00050 -0.00045 2.04968 - R9 2.04564 -0.00004 -0.00005 -0.00026 -0.00030 2.04533 - R10 1.79969 0.00002 0.00000 0.00004 0.00004 1.79973 - A1 2.19401 0.00035 -0.00045 0.00162 0.00103 2.19504 - A2 1.95575 -0.00012 0.00053 -0.00086 -0.00048 1.95527 - A3 2.13342 -0.00024 0.00029 -0.00076 -0.00063 2.13280 - A4 1.96929 -0.00016 -0.00008 -0.00052 -0.00072 1.96857 - A5 1.88458 0.00014 0.00003 0.00593 0.00586 1.89044 - A6 1.86495 0.00016 0.00013 -0.00363 -0.00363 1.86132 - A7 1.94311 0.00071 0.00565 -0.00069 0.00498 1.94809 - A8 1.94248 -0.00079 -0.00596 -0.00071 -0.00667 1.93580 - A9 1.85372 -0.00005 0.00033 -0.00029 0.00015 1.85388 - A10 1.93733 -0.00003 -0.00009 0.00103 0.00094 1.93827 - A11 1.92268 -0.00006 0.00005 -0.00038 -0.00033 1.92234 - A12 1.93873 0.00004 0.00003 -0.00113 -0.00110 1.93763 - A13 1.88783 0.00005 -0.00018 0.00011 -0.00008 1.88775 - A14 1.88149 -0.00001 0.00012 0.00002 0.00014 1.88163 - A15 1.89422 0.00001 0.00008 0.00039 0.00047 1.89468 - A16 1.88650 -0.00003 -0.00002 -0.00022 -0.00023 1.88627 - D1 0.35053 -0.00044 0.00873 0.00292 0.01164 0.36217 - D2 2.50558 0.00046 0.01581 0.00596 0.02176 2.52734 - D3 -1.78986 0.00055 0.01627 0.00666 0.02294 -1.76693 - D4 -2.79252 -0.00159 0.00000 0.00000 0.00000 -2.79252 - D5 -0.63747 -0.00069 0.00708 0.00304 0.01012 -0.62735 - D6 1.35027 -0.00060 0.00754 0.00375 0.01129 1.36157 - D7 -3.11516 0.00054 0.00510 0.00036 0.00547 -3.10969 - D8 0.02503 -0.00057 -0.00324 -0.00244 -0.00569 0.01934 - D9 1.07090 0.00036 0.00333 0.00784 0.01116 1.08206 - D10 -3.12173 0.00037 0.00307 0.00838 0.01144 -3.11028 - D11 -1.02227 0.00037 0.00322 0.00788 0.01109 -1.01118 - D12 -1.05137 -0.00022 -0.00060 0.00101 0.00035 -1.05102 - D13 1.03919 -0.00022 -0.00085 0.00155 0.00064 1.03982 - D14 3.13864 -0.00022 -0.00070 0.00104 0.00028 3.13893 - D15 -3.11587 -0.00011 -0.00107 0.00229 0.00129 -3.11458 - D16 -1.02532 -0.00011 -0.00132 0.00283 0.00157 -1.02374 - D17 1.07414 -0.00011 -0.00117 0.00233 0.00122 1.07536 - Item Value Threshold Converged? - Maximum Force 0.000551 0.000450 NO - RMS Force 0.000187 0.000300 YES - Maximum Displacement 0.025607 0.001800 NO - RMS Displacement 0.006728 0.001200 NO - Predicted change in Energy=-1.632783D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.063716 0.424055 0.187318 - 2 6 0 -1.415548 0.150986 0.292439 - 3 6 0 -2.256556 1.137013 -0.510258 - 4 8 0 0.558332 1.456296 -0.130226 - 5 8 0 0.792707 -0.641736 0.512652 - 6 1 0 -1.595862 -0.871973 -0.016948 - 7 1 0 -1.666481 0.197327 1.349337 - 8 1 0 -2.027375 1.073567 -1.568018 - 9 1 0 -3.311438 0.921254 -0.379384 - 10 1 0 -2.071012 2.154670 -0.191800 - 11 1 0 1.712018 -0.399758 0.454887 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507925 0.000000 - 3 C 2.525586 1.524423 0.000000 - 4 O 1.187856 2.403889 2.858314 0.000000 - 5 O 1.331608 2.356542 3.675363 2.206799 0.000000 - 6 H 2.115564 1.083827 2.171612 3.173992 2.457386 - 7 H 2.096491 1.087267 2.165477 2.953626 2.729776 - 8 H 2.806373 2.164899 1.084161 2.983222 3.901834 - 9 H 3.458326 2.153847 1.084646 3.914521 4.481369 - 10 H 2.774135 2.163069 1.082343 2.721207 4.064115 - 11 H 1.862031 3.179839 4.363800 2.262362 0.952377 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.736412 0.000000 - 8 H 2.525301 3.067410 0.000000 - 9 H 2.508032 2.493678 1.756379 0.000000 - 10 H 3.068699 2.523875 1.750618 1.759307 0.000000 - 11 H 3.374565 3.545533 4.499543 5.260816 4.610273 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.566965 -0.100683 0.036425 - 2 6 0 0.698005 0.708646 0.173080 - 3 6 0 1.952888 -0.100709 -0.133643 - 4 8 0 -0.640113 -1.285778 0.071106 - 5 8 0 -1.640233 0.672291 -0.117806 - 6 1 0 0.616946 1.578243 -0.468723 - 7 1 0 0.718431 1.084794 1.193004 - 8 1 0 1.947554 -0.454187 -1.158548 - 9 1 0 2.836508 0.512166 0.007982 - 10 1 0 2.025524 -0.964744 0.514149 - 11 1 0 -2.405766 0.108097 -0.169442 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.2699189 3.8399325 2.9306772 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7578835756 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.61D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999999 -0.001639 0.000171 0.000383 Ang= -0.19 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522731. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.846125228 A.U. after 11 cycles - NFock= 11 Conv=0.37D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000113563 -0.000424685 -0.000855984 - 2 6 0.000192798 -0.000541612 -0.000648557 - 3 6 -0.000311952 0.000530634 0.000536386 - 4 8 0.000022049 0.000114070 -0.000037250 - 5 8 0.000049531 0.000291263 0.000893644 - 6 1 0.000044313 0.000011243 -0.000007602 - 7 1 -0.000013721 -0.000008483 0.000061289 - 8 1 0.000014409 -0.000006367 0.000042885 - 9 1 0.000095738 0.000035538 0.000002871 - 10 1 0.000013190 0.000002913 0.000009515 - 11 1 0.000007209 -0.000004515 0.000002803 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000893644 RMS 0.000314475 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000945568 RMS 0.000224460 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 21 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.59D-05 DEPred=-1.63D-05 R= 9.77D-01 - TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 2.7941D+00 1.3205D-01 - Trust test= 9.77D-01 RLast= 4.40D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00284 0.01692 0.02240 0.05376 0.05757 - Eigenvalues --- 0.06323 0.06629 0.10370 0.12356 0.15697 - Eigenvalues --- 0.16995 0.17739 0.18824 0.22991 0.27827 - Eigenvalues --- 0.30358 0.37930 0.39363 0.42153 0.44669 - Eigenvalues --- 0.46253 0.46785 0.48278 0.53027 0.57434 - Eigenvalues --- 1.103491000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-2.76504808D-07. - DidBck=F Rises=F RFO-DIIS coefs: 1.00598 -0.00598 - Iteration 1 RMS(Cart)= 0.00041609 RMS(Int)= 0.00000017 - Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 - Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000032 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84957 -0.00004 0.00000 -0.00016 -0.00016 2.84940 - R2 2.24472 0.00012 0.00000 0.00010 0.00010 2.24483 - R3 2.51637 0.00002 -0.00000 -0.00000 -0.00000 2.51637 - R4 2.88074 0.00016 0.00001 0.00029 0.00030 2.88104 - R5 2.04814 -0.00002 -0.00001 0.00002 0.00001 2.04815 - R6 2.05464 0.00006 0.00000 0.00014 0.00015 2.05478 - R7 2.04877 -0.00004 0.00000 -0.00007 -0.00007 2.04870 - R8 2.04968 -0.00010 -0.00000 -0.00021 -0.00022 2.04947 - R9 2.04533 0.00001 -0.00000 0.00001 0.00001 2.04534 - R10 1.79973 0.00001 0.00000 0.00001 0.00001 1.79974 - A1 2.19504 -0.00007 0.00001 -0.00024 -0.00023 2.19480 - A2 1.95527 0.00008 -0.00000 0.00023 0.00023 1.95550 - A3 2.13280 -0.00001 -0.00000 0.00001 0.00000 2.13280 - A4 1.96857 0.00013 -0.00000 0.00040 0.00039 1.96896 - A5 1.89044 -0.00009 0.00004 -0.00045 -0.00042 1.89002 - A6 1.86132 -0.00002 -0.00002 0.00008 0.00006 1.86138 - A7 1.94809 0.00035 0.00003 -0.00007 -0.00004 1.94804 - A8 1.93580 -0.00039 -0.00004 0.00004 -0.00000 1.93580 - A9 1.85388 0.00002 0.00000 -0.00001 -0.00001 1.85386 - A10 1.93827 -0.00003 0.00001 -0.00018 -0.00018 1.93810 - A11 1.92234 0.00002 -0.00000 0.00003 0.00003 1.92237 - A12 1.93763 -0.00002 -0.00001 -0.00015 -0.00015 1.93747 - A13 1.88775 0.00002 -0.00000 0.00022 0.00022 1.88796 - A14 1.88163 0.00002 0.00000 0.00006 0.00006 1.88169 - A15 1.89468 0.00000 0.00000 0.00003 0.00004 1.89472 - A16 1.88627 0.00001 -0.00000 -0.00000 -0.00000 1.88627 - D1 0.36217 -0.00039 0.00007 -0.00012 -0.00005 0.36212 - D2 2.52734 0.00008 0.00013 -0.00028 -0.00015 2.52719 - D3 -1.76693 0.00005 0.00014 -0.00047 -0.00033 -1.76726 - D4 -2.79252 -0.00095 0.00000 0.00000 -0.00000 -2.79253 - D5 -0.62735 -0.00048 0.00006 -0.00016 -0.00010 -0.62745 - D6 1.36157 -0.00051 0.00007 -0.00035 -0.00028 1.36129 - D7 -3.10969 0.00027 0.00003 -0.00010 -0.00007 -3.10976 - D8 0.01934 -0.00027 -0.00003 0.00001 -0.00002 0.01932 - D9 1.08206 0.00015 0.00007 0.00056 0.00062 1.08269 - D10 -3.11028 0.00016 0.00007 0.00073 0.00080 -3.10948 - D11 -1.01118 0.00016 0.00007 0.00070 0.00076 -1.01041 - D12 -1.05102 -0.00009 0.00000 0.00091 0.00091 -1.05010 - D13 1.03982 -0.00007 0.00000 0.00109 0.00109 1.04091 - D14 3.13893 -0.00007 0.00000 0.00105 0.00105 3.13998 - D15 -3.11458 -0.00008 0.00001 0.00095 0.00096 -3.11362 - D16 -1.02374 -0.00006 0.00001 0.00113 0.00114 -1.02260 - D17 1.07536 -0.00006 0.00001 0.00110 0.00110 1.07647 - Item Value Threshold Converged? - Maximum Force 0.000156 0.000450 YES - RMS Force 0.000048 0.000300 YES - Maximum Displacement 0.001166 0.001800 YES - RMS Displacement 0.000416 0.001200 YES - Predicted change in Energy=-1.410554D-07 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5079 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1879 -DE/DX = 0.0001 ! - ! R3 R(1,5) 1.3316 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5244 -DE/DX = 0.0002 ! - ! R5 R(2,6) 1.0838 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0873 -DE/DX = 0.0001 ! - ! R7 R(3,8) 1.0842 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0846 -DE/DX = -0.0001 ! - ! R9 R(3,10) 1.0823 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9524 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 125.7663 -DE/DX = -0.0001 ! - ! A2 A(2,1,5) 112.0289 -DE/DX = 0.0001 ! - ! A3 A(4,1,5) 122.2003 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 112.7906 -DE/DX = 0.0001 ! - ! A5 A(1,2,6) 108.314 -DE/DX = -0.0001 ! - ! A6 A(1,2,7) 106.6457 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 111.6171 -DE/DX = 0.0003 ! - ! A8 A(3,2,7) 110.9134 -DE/DX = -0.0004 ! - ! A9 A(6,2,7) 106.2194 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.0548 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.1421 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.0179 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.1599 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 107.8093 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.5574 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.0753 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 20.7507 -DE/DX = -0.0004 ! - ! D2 D(4,1,2,6) 144.8059 -DE/DX = 0.0001 ! - ! D3 D(4,1,2,7) -101.2374 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) -159.9998 -DE/DX = -0.0009 ! - ! D5 D(5,1,2,6) -35.9446 -DE/DX = -0.0005 ! - ! D6 D(5,1,2,7) 78.0121 -DE/DX = -0.0005 ! - ! D7 D(2,1,5,11) -178.1721 -DE/DX = 0.0003 ! - ! D8 D(4,1,5,11) 1.1082 -DE/DX = -0.0003 ! - ! D9 D(1,2,3,8) 61.9977 -DE/DX = 0.0001 ! - ! D10 D(1,2,3,9) -178.206 -DE/DX = 0.0002 ! - ! D11 D(1,2,3,10) -57.9362 -DE/DX = 0.0002 ! - ! D12 D(6,2,3,8) -60.219 -DE/DX = -0.0001 ! - ! D13 D(6,2,3,9) 59.5774 -DE/DX = -0.0001 ! - ! D14 D(6,2,3,10) 179.8472 -DE/DX = -0.0001 ! - ! D15 D(7,2,3,8) -178.4523 -DE/DX = -0.0001 ! - ! D16 D(7,2,3,9) -58.656 -DE/DX = -0.0001 ! - ! D17 D(7,2,3,10) 61.6138 -DE/DX = -0.0001 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02755068 RMS(Int)= 0.02007061 - Iteration 2 RMS(Cart)= 0.00080337 RMS(Int)= 0.02006489 - Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.02006489 - Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.02006489 - Iteration 1 RMS(Cart)= 0.01572658 RMS(Int)= 0.01140417 - Iteration 2 RMS(Cart)= 0.00896900 RMS(Int)= 0.01272564 - Iteration 3 RMS(Cart)= 0.00510812 RMS(Int)= 0.01443986 - Iteration 4 RMS(Cart)= 0.00290687 RMS(Int)= 0.01562592 - Iteration 5 RMS(Cart)= 0.00165343 RMS(Int)= 0.01635263 - Iteration 6 RMS(Cart)= 0.00094022 RMS(Int)= 0.01678028 - Iteration 7 RMS(Cart)= 0.00053457 RMS(Int)= 0.01702769 - Iteration 8 RMS(Cart)= 0.00030391 RMS(Int)= 0.01716965 - Iteration 9 RMS(Cart)= 0.00017277 RMS(Int)= 0.01725077 - Iteration 10 RMS(Cart)= 0.00009821 RMS(Int)= 0.01729701 - Iteration 11 RMS(Cart)= 0.00005583 RMS(Int)= 0.01732334 - Iteration 12 RMS(Cart)= 0.00003174 RMS(Int)= 0.01733832 - Iteration 13 RMS(Cart)= 0.00001804 RMS(Int)= 0.01734684 - Iteration 14 RMS(Cart)= 0.00001025 RMS(Int)= 0.01735168 - Iteration 15 RMS(Cart)= 0.00000583 RMS(Int)= 0.01735444 - Iteration 16 RMS(Cart)= 0.00000331 RMS(Int)= 0.01735600 - Iteration 17 RMS(Cart)= 0.00000188 RMS(Int)= 0.01735689 - Iteration 18 RMS(Cart)= 0.00000107 RMS(Int)= 0.01735740 - Iteration 19 RMS(Cart)= 0.00000061 RMS(Int)= 0.01735769 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.059224 0.449860 0.252060 - 2 6 0 -1.421497 0.180948 0.345564 - 3 6 0 -2.246304 1.123686 -0.523846 - 4 8 0 0.559569 1.485380 -0.045472 - 5 8 0 0.779185 -0.655455 0.439031 - 6 1 0 -1.608593 -0.831266 0.006144 - 7 1 0 -1.672658 0.198677 1.403388 - 8 1 0 -1.976384 1.025366 -1.569346 - 9 1 0 -3.302047 0.896085 -0.424268 - 10 1 0 -2.087732 2.155130 -0.236404 - 11 1 0 1.699737 -0.426711 0.353148 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507843 0.000000 - 3 C 2.524189 1.524774 0.000000 - 4 O 1.187928 2.403970 2.869248 0.000000 - 5 O 1.332300 2.356121 3.639513 2.205936 0.000000 - 6 H 2.117397 1.083876 2.123535 3.173395 2.433061 - 7 H 2.094771 1.087377 2.213356 2.955949 2.769668 - 8 H 2.791492 2.165138 1.084248 2.994138 3.801566 - 9 H 3.457554 2.154189 1.084579 3.924644 4.450732 - 10 H 2.784953 2.163319 1.082425 2.737374 4.071217 - 11 H 1.862761 3.179844 4.329444 2.261631 0.952427 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.737003 0.000000 - 8 H 2.462625 3.100454 0.000000 - 9 H 2.456986 2.545901 1.756502 0.000000 - 10 H 3.034298 2.586293 1.750857 1.759275 0.000000 - 11 H 3.350989 3.587083 4.395268 5.231826 4.621514 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.570382 -0.099536 0.087491 - 2 6 0 0.707051 0.685810 0.245563 - 3 6 0 1.939207 -0.103216 -0.183582 - 4 8 0 -0.661851 -1.283937 0.086572 - 5 8 0 -1.612697 0.690358 -0.166816 - 6 1 0 0.645963 1.569762 -0.378684 - 7 1 0 0.727048 1.039804 1.273511 - 8 1 0 1.874878 -0.388142 -1.227743 - 9 1 0 2.832365 0.497705 -0.051397 - 10 1 0 2.043408 -1.008287 0.400912 - 11 1 0 -2.382538 0.139443 -0.271477 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0724169 3.8573469 2.9627481 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.8106539686 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.64D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999963 -0.006985 -0.000842 0.004921 Ang= -0.98 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522773. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844208080 A.U. after 12 cycles - NFock= 12 Conv=0.51D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000117946 -0.005220088 -0.017964843 - 2 6 0.000783467 -0.006960951 -0.003909234 - 3 6 -0.000793213 0.007030318 0.007425811 - 4 8 0.000017457 0.001990113 0.006127893 - 5 8 0.000640413 0.001628571 0.006068684 - 6 1 0.004167727 -0.002373990 0.003860112 - 7 1 -0.005059846 0.004009738 -0.001735003 - 8 1 0.000773208 -0.000948574 0.000758772 - 9 1 0.000112030 0.000009430 0.000062463 - 10 1 -0.000788568 0.000773742 -0.000813409 - 11 1 0.000029379 0.000061691 0.000118754 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.017964843 RMS 0.004564479 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.008512818 RMS 0.002768437 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 22 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00284 0.01687 0.02241 0.05344 0.05781 - Eigenvalues --- 0.06321 0.06632 0.10360 0.12404 0.15691 - Eigenvalues --- 0.16997 0.17725 0.18844 0.22993 0.27814 - Eigenvalues --- 0.30337 0.37926 0.39345 0.42152 0.44668 - Eigenvalues --- 0.46231 0.46779 0.48265 0.53024 0.57434 - Eigenvalues --- 1.103471000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.73212723D-03 EMin= 2.83613764D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.04081600 RMS(Int)= 0.00187361 - Iteration 2 RMS(Cart)= 0.00165538 RMS(Int)= 0.00053866 - Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00053866 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053866 - Iteration 1 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000253 - Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000283 - Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000321 - Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000347 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84941 0.00087 0.00000 0.00061 0.00061 2.85002 - R2 2.24486 0.00021 0.00000 0.00111 0.00111 2.24597 - R3 2.51768 -0.00017 0.00000 -0.00227 -0.00227 2.51541 - R4 2.88140 0.00038 0.00000 0.00363 0.00363 2.88504 - R5 2.04823 0.00029 0.00000 -0.00121 -0.00121 2.04702 - R6 2.05484 -0.00045 0.00000 0.00135 0.00135 2.05619 - R7 2.04893 -0.00045 0.00000 -0.00013 -0.00013 2.04880 - R8 2.04956 -0.00011 0.00000 -0.00165 -0.00165 2.04791 - R9 2.04549 0.00041 0.00000 -0.00049 -0.00049 2.04499 - R10 1.79983 0.00003 0.00000 0.00003 0.00003 1.79985 - A1 2.19519 -0.00084 0.00000 -0.00508 -0.00641 2.18879 - A2 1.95412 0.00151 0.00000 0.00975 0.00842 1.96254 - A3 2.13026 -0.00012 0.00000 0.00292 0.00159 2.13185 - A4 1.96664 -0.00079 0.00000 -0.00057 -0.00158 1.96505 - A5 1.89299 -0.00360 0.00000 0.00077 -0.00012 1.89287 - A6 1.85901 0.00481 0.00000 0.00420 0.00296 1.86197 - A7 1.88123 0.00764 0.00000 0.06106 0.06132 1.94254 - A8 2.00388 -0.00779 0.00000 -0.06763 -0.06748 1.93639 - A9 1.85459 -0.00033 0.00000 0.00442 0.00553 1.86011 - A10 1.93808 -0.00237 0.00000 -0.00235 -0.00236 1.93572 - A11 1.92246 -0.00009 0.00000 0.00048 0.00048 1.92293 - A12 1.93746 0.00233 0.00000 -0.00140 -0.00140 1.93605 - A13 1.88791 0.00078 0.00000 0.00003 0.00003 1.88795 - A14 1.88179 0.00005 0.00000 0.00203 0.00203 1.88382 - A15 1.89462 -0.00072 0.00000 0.00136 0.00136 1.89597 - A16 1.88641 -0.00005 0.00000 -0.00080 -0.00080 1.88561 - D1 0.43347 -0.00162 0.00000 0.09487 0.09476 0.52823 - D2 2.51468 0.00502 0.00000 0.17117 0.17100 2.68568 - D3 -1.77870 0.00533 0.00000 0.17874 0.17882 -1.59988 - D4 -2.61800 -0.00851 0.00000 0.00000 0.00000 -2.61799 - D5 -0.53679 -0.00187 0.00000 0.07630 0.07625 -0.46054 - D6 1.45301 -0.00156 0.00000 0.08387 0.08407 1.53708 - D7 3.12404 0.00338 0.00000 0.05054 0.05074 -3.10840 - D8 0.06871 -0.00316 0.00000 -0.03977 -0.03998 0.02874 - D9 1.05258 0.00035 0.00000 0.03731 0.03721 1.08979 - D10 -3.13960 -0.00025 0.00000 0.03615 0.03604 -3.10356 - D11 -1.04062 0.00032 0.00000 0.03725 0.03715 -1.00348 - D12 -1.03544 0.00024 0.00000 -0.00380 -0.00437 -1.03981 - D13 1.05556 -0.00036 0.00000 -0.00497 -0.00553 1.05003 - D14 -3.12864 0.00020 0.00000 -0.00386 -0.00443 -3.13307 - D15 -3.09812 0.00010 0.00000 -0.01054 -0.00987 -3.10799 - D16 -1.00712 -0.00050 0.00000 -0.01170 -0.01103 -1.01815 - D17 1.09186 0.00006 0.00000 -0.01059 -0.00993 1.08193 - Item Value Threshold Converged? - Maximum Force 0.004788 0.000450 NO - RMS Force 0.001962 0.000300 NO - Maximum Displacement 0.156969 0.001800 NO - RMS Displacement 0.040767 0.001200 NO - Predicted change in Energy=-1.504152D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.059273 0.436297 0.230833 - 2 6 0 -1.421130 0.163782 0.324124 - 3 6 0 -2.248677 1.121678 -0.529342 - 4 8 0 0.552808 1.500086 0.037593 - 5 8 0 0.789981 -0.663933 0.396331 - 6 1 0 -1.598390 -0.867153 0.042782 - 7 1 0 -1.688823 0.249119 1.375313 - 8 1 0 -2.005409 1.012235 -1.580194 - 9 1 0 -3.305328 0.916323 -0.403882 - 10 1 0 -2.060649 2.149873 -0.249095 - 11 1 0 1.708844 -0.416608 0.355539 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508165 0.000000 - 3 C 2.524727 1.526696 0.000000 - 4 O 1.188514 2.400884 2.883214 0.000000 - 5 O 1.331100 2.362062 3.643997 2.206337 0.000000 - 6 H 2.117119 1.083236 2.169250 3.198672 2.422934 - 7 H 2.097787 1.088090 2.168526 2.894706 2.817186 - 8 H 2.806144 2.165106 1.084180 3.065894 3.811876 - 9 H 3.457431 2.155577 1.083708 3.926944 4.461962 - 10 H 2.767806 2.163821 1.082164 2.708241 4.057114 - 11 H 1.861204 3.183485 4.337200 2.260802 0.952440 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.740656 0.000000 - 8 H 2.516310 3.068810 0.000000 - 9 H 2.508771 2.494752 1.755761 0.000000 - 10 H 3.066158 2.527810 1.751884 1.759213 0.000000 - 11 H 3.352403 3.609331 4.425419 5.243600 4.600161 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.568751 -0.098042 0.058003 - 2 6 0 0.709372 0.676809 0.259427 - 3 6 0 1.943084 -0.098174 -0.196816 - 4 8 0 -0.669709 -1.281658 0.095764 - 5 8 0 -1.613434 0.695002 -0.169039 - 6 1 0 0.623180 1.622052 -0.262577 - 7 1 0 0.768109 0.912180 1.320130 - 8 1 0 1.899800 -0.303057 -1.260581 - 9 1 0 2.839993 0.477254 0.000311 - 10 1 0 2.018649 -1.044816 0.322064 - 11 1 0 -2.386817 0.146082 -0.256830 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0809422 3.8373847 2.9583106 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7082746134 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.52D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999937 -0.011128 -0.000211 0.001073 Ang= -1.28 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522787. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.845681909 A.U. after 12 cycles - NFock= 12 Conv=0.74D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000310476 0.000822273 -0.002528647 - 2 6 -0.000100009 -0.001961584 -0.000751148 - 3 6 0.000904130 0.000838966 0.001580968 - 4 8 -0.000084740 -0.000330132 0.000612904 - 5 8 -0.000263574 0.000326281 0.001631167 - 6 1 -0.000145596 -0.000022752 0.000379122 - 7 1 -0.000091010 0.000354450 -0.000676532 - 8 1 -0.000100474 0.000009696 -0.000187491 - 9 1 -0.000427973 -0.000118085 0.000036457 - 10 1 -0.000041865 0.000076421 -0.000016327 - 11 1 0.000040634 0.000004468 -0.000080473 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002528647 RMS 0.000777617 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001718215 RMS 0.000459195 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 22 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.47D-03 DEPred=-1.50D-03 R= 9.80D-01 - TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 2.7941D+00 9.4970D-01 - Trust test= 9.80D-01 RLast= 3.17D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00284 0.01735 0.02240 0.05381 0.05774 - Eigenvalues --- 0.06339 0.06633 0.10354 0.12329 0.15700 - Eigenvalues --- 0.16992 0.17752 0.18820 0.22982 0.27832 - Eigenvalues --- 0.30357 0.37919 0.39341 0.42157 0.44667 - Eigenvalues --- 0.46315 0.46785 0.48274 0.53028 0.57437 - Eigenvalues --- 1.103641000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.37039035D-05 EMin= 2.83762727D-03 - Quartic linear search produced a step of 0.08198. - Iteration 1 RMS(Cart)= 0.00584331 RMS(Int)= 0.00005854 - Iteration 2 RMS(Cart)= 0.00002808 RMS(Int)= 0.00005105 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005105 - Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000071 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85002 0.00017 0.00005 0.00058 0.00063 2.85065 - R2 2.24597 -0.00043 0.00009 -0.00046 -0.00037 2.24560 - R3 2.51541 -0.00020 -0.00019 -0.00014 -0.00033 2.51509 - R4 2.88504 -0.00046 0.00030 -0.00089 -0.00059 2.88445 - R5 2.04702 -0.00005 -0.00010 -0.00057 -0.00067 2.04635 - R6 2.05619 -0.00060 0.00011 -0.00125 -0.00114 2.05506 - R7 2.04880 0.00016 -0.00001 0.00052 0.00051 2.04931 - R8 2.04791 0.00044 -0.00013 0.00108 0.00095 2.04886 - R9 2.04499 0.00006 -0.00004 0.00011 0.00006 2.04506 - R10 1.79985 0.00004 0.00000 0.00011 0.00012 1.79997 - A1 2.18879 0.00028 -0.00053 0.00135 0.00070 2.18949 - A2 1.96254 -0.00038 0.00069 -0.00162 -0.00105 1.96149 - A3 2.13185 0.00009 0.00013 0.00026 0.00027 2.13212 - A4 1.96505 -0.00043 -0.00013 -0.00082 -0.00105 1.96400 - A5 1.89287 0.00025 -0.00001 0.00552 0.00543 1.89829 - A6 1.86197 0.00026 0.00024 -0.00327 -0.00316 1.85882 - A7 1.94254 0.00082 0.00503 -0.00019 0.00486 1.94740 - A8 1.93639 -0.00084 -0.00553 -0.00127 -0.00681 1.92958 - A9 1.86011 -0.00005 0.00045 0.00008 0.00064 1.86076 - A10 1.93572 0.00016 -0.00019 0.00242 0.00223 1.93795 - A11 1.92293 -0.00008 0.00004 -0.00040 -0.00036 1.92258 - A12 1.93605 0.00008 -0.00012 -0.00046 -0.00058 1.93547 - A13 1.88795 -0.00008 0.00000 -0.00119 -0.00119 1.88676 - A14 1.88382 -0.00007 0.00017 -0.00015 0.00002 1.88383 - A15 1.89597 -0.00002 0.00011 -0.00029 -0.00017 1.89580 - A16 1.88561 -0.00001 -0.00007 0.00033 0.00027 1.88587 - D1 0.52823 -0.00056 0.00777 0.00198 0.00974 0.53797 - D2 2.68568 0.00038 0.01402 0.00518 0.01919 2.70487 - D3 -1.59988 0.00058 0.01466 0.00628 0.02094 -1.57894 - D4 -2.61799 -0.00172 0.00000 0.00000 0.00000 -2.61799 - D5 -0.46054 -0.00078 0.00625 0.00319 0.00945 -0.45110 - D6 1.53708 -0.00058 0.00689 0.00430 0.01120 1.54828 - D7 -3.10840 0.00049 0.00416 -0.00207 0.00211 -3.10629 - D8 0.02874 -0.00062 -0.00328 -0.00397 -0.00726 0.02147 - D9 1.08979 0.00044 0.00305 0.00684 0.00988 1.09967 - D10 -3.10356 0.00038 0.00295 0.00665 0.00960 -3.09396 - D11 -1.00348 0.00036 0.00305 0.00573 0.00877 -0.99471 - D12 -1.03981 -0.00018 -0.00036 0.00039 -0.00002 -1.03983 - D13 1.05003 -0.00024 -0.00045 0.00020 -0.00031 1.04972 - D14 -3.13307 -0.00026 -0.00036 -0.00072 -0.00114 -3.13421 - D15 -3.10799 -0.00011 -0.00081 0.00123 0.00049 -3.10751 - D16 -1.01815 -0.00016 -0.00090 0.00104 0.00020 -1.01795 - D17 1.08193 -0.00018 -0.00081 0.00012 -0.00063 1.08130 - Item Value Threshold Converged? - Maximum Force 0.000603 0.000450 NO - RMS Force 0.000230 0.000300 YES - Maximum Displacement 0.023195 0.001800 NO - RMS Displacement 0.005842 0.001200 NO - Predicted change in Energy=-1.559511D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.059414 0.436434 0.229722 - 2 6 0 -1.420873 0.160732 0.320837 - 3 6 0 -2.247997 1.120465 -0.530412 - 4 8 0 0.552061 1.502760 0.049867 - 5 8 0 0.790814 -0.663564 0.392279 - 6 1 0 -1.600561 -0.871193 0.046097 - 7 1 0 -1.688424 0.254071 1.370759 - 8 1 0 -2.011693 1.009639 -1.582985 - 9 1 0 -3.305341 0.919469 -0.399523 - 10 1 0 -2.054530 2.148139 -0.251827 - 11 1 0 1.709630 -0.415252 0.355187 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508497 0.000000 - 3 C 2.523855 1.526383 0.000000 - 4 O 1.188318 2.401444 2.884995 0.000000 - 5 O 1.330927 2.361382 3.642593 2.206175 0.000000 - 6 H 2.121114 1.082884 2.172150 3.204598 2.425206 - 7 H 2.095271 1.087489 2.162917 2.885092 2.818882 - 8 H 2.811397 2.166622 1.084450 3.079320 3.815144 - 9 H 3.457000 2.155417 1.084209 3.927051 4.462223 - 10 H 2.762351 2.163158 1.082198 2.702193 4.051731 - 11 H 1.861270 3.183236 4.336534 2.260965 0.952501 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.740307 0.000000 - 8 H 2.521996 3.065940 0.000000 - 9 H 2.512234 2.488187 1.755630 0.000000 - 10 H 3.067769 2.520776 1.752141 1.759538 0.000000 - 11 H 3.355709 3.609176 4.431148 5.244141 4.594382 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.568471 -0.098389 0.055012 - 2 6 0 0.709714 0.675852 0.260824 - 3 6 0 1.942643 -0.098073 -0.198275 - 4 8 0 -0.671900 -1.281468 0.096578 - 5 8 0 -1.612098 0.696567 -0.169157 - 6 1 0 0.625541 1.628511 -0.247106 - 7 1 0 0.770410 0.894805 1.324313 - 8 1 0 1.906387 -0.290901 -1.264828 - 9 1 0 2.840845 0.472092 0.010659 - 10 1 0 2.011914 -1.050723 0.310460 - 11 1 0 -2.386427 0.149082 -0.258227 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0758441 3.8377307 2.9588411 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7143960539 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.50D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999999 -0.001582 0.000132 0.000432 Ang= -0.19 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522787. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.845697147 A.U. after 11 cycles - NFock= 11 Conv=0.70D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000042364 0.000109845 -0.001198261 - 2 6 0.000010429 -0.000649948 -0.000621491 - 3 6 0.000200621 0.000568753 0.000853881 - 4 8 -0.000130413 -0.000107775 -0.000000312 - 5 8 0.000021704 0.000142060 0.001104011 - 6 1 0.000030153 -0.000026197 -0.000025892 - 7 1 -0.000004777 0.000002224 -0.000092090 - 8 1 -0.000017911 -0.000018367 -0.000027835 - 9 1 -0.000121528 -0.000013576 -0.000000380 - 10 1 -0.000022758 -0.000005140 0.000013381 - 11 1 -0.000007884 -0.000001879 -0.000005012 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001198261 RMS 0.000375274 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001118184 RMS 0.000263808 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 22 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.52D-05 DEPred=-1.56D-05 R= 9.77D-01 - TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 2.7941D+00 1.1871D-01 - Trust test= 9.77D-01 RLast= 3.96D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00284 0.01844 0.02237 0.05379 0.05772 - Eigenvalues --- 0.06323 0.06634 0.10356 0.12246 0.15665 - Eigenvalues --- 0.16979 0.17758 0.18808 0.22949 0.27987 - Eigenvalues --- 0.30329 0.37858 0.39243 0.42010 0.44636 - Eigenvalues --- 0.45557 0.46784 0.48276 0.53130 0.57440 - Eigenvalues --- 1.099831000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-2.81678891D-07. - DidBck=F Rises=F RFO-DIIS coefs: 0.96829 0.03171 - Iteration 1 RMS(Cart)= 0.00033102 RMS(Int)= 0.00000029 - Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000028 - Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000032 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85065 -0.00004 -0.00002 -0.00002 -0.00004 2.85060 - R2 2.24560 -0.00015 0.00001 -0.00013 -0.00012 2.24547 - R3 2.51509 0.00003 0.00001 0.00002 0.00003 2.51512 - R4 2.88445 -0.00015 0.00002 -0.00039 -0.00037 2.88408 - R5 2.04635 0.00003 0.00002 0.00006 0.00008 2.04644 - R6 2.05506 -0.00009 0.00004 -0.00024 -0.00020 2.05485 - R7 2.04931 0.00002 -0.00002 0.00006 0.00004 2.04936 - R8 2.04886 0.00012 -0.00003 0.00029 0.00026 2.04912 - R9 2.04506 -0.00001 -0.00000 0.00000 0.00000 2.04506 - R10 1.79997 -0.00001 -0.00000 -0.00001 -0.00002 1.79995 - A1 2.18949 -0.00008 -0.00002 -0.00023 -0.00025 2.18924 - A2 1.96149 -0.00001 0.00003 -0.00002 0.00002 1.96151 - A3 2.13212 0.00008 -0.00001 0.00024 0.00024 2.13235 - A4 1.96400 -0.00004 0.00003 -0.00021 -0.00018 1.96382 - A5 1.89829 -0.00004 -0.00017 -0.00021 -0.00039 1.89791 - A6 1.85882 0.00006 0.00010 0.00033 0.00043 1.85925 - A7 1.94740 0.00046 -0.00015 0.00019 0.00004 1.94744 - A8 1.92958 -0.00045 0.00022 -0.00025 -0.00003 1.92955 - A9 1.86076 0.00001 -0.00002 0.00018 0.00015 1.86091 - A10 1.93795 0.00001 -0.00007 0.00015 0.00008 1.93803 - A11 1.92258 0.00002 0.00001 0.00006 0.00007 1.92265 - A12 1.93547 0.00000 0.00002 0.00009 0.00011 1.93558 - A13 1.88676 -0.00002 0.00004 -0.00025 -0.00021 1.88655 - A14 1.88383 0.00001 -0.00000 0.00013 0.00013 1.88396 - A15 1.89580 -0.00002 0.00001 -0.00020 -0.00019 1.89561 - A16 1.88587 -0.00000 -0.00001 0.00007 0.00006 1.88593 - D1 0.53797 -0.00047 -0.00031 -0.00007 -0.00038 0.53759 - D2 2.70487 0.00006 -0.00061 -0.00013 -0.00074 2.70413 - D3 -1.57894 0.00008 -0.00066 0.00014 -0.00052 -1.57946 - D4 -2.61799 -0.00112 -0.00000 0.00000 -0.00000 -2.61799 - D5 -0.45110 -0.00059 -0.00030 -0.00006 -0.00036 -0.45146 - D6 1.54828 -0.00057 -0.00036 0.00021 -0.00015 1.54814 - D7 -3.10629 0.00031 -0.00007 -0.00031 -0.00038 -3.10667 - D8 0.02147 -0.00032 0.00023 -0.00025 -0.00002 0.02145 - D9 1.09967 0.00019 -0.00031 -0.00002 -0.00033 1.09934 - D10 -3.09396 0.00017 -0.00030 -0.00019 -0.00049 -3.09445 - D11 -0.99471 0.00017 -0.00028 -0.00034 -0.00062 -0.99532 - D12 -1.03983 -0.00008 0.00000 0.00028 0.00028 -1.03955 - D13 1.04972 -0.00009 0.00001 0.00011 0.00012 1.04984 - D14 -3.13421 -0.00009 0.00004 -0.00004 -0.00001 -3.13421 - D15 -3.10751 -0.00008 -0.00002 0.00010 0.00008 -3.10742 - D16 -1.01795 -0.00009 -0.00001 -0.00007 -0.00008 -1.01803 - D17 1.08130 -0.00010 0.00002 -0.00022 -0.00020 1.08110 - Item Value Threshold Converged? - Maximum Force 0.000154 0.000450 YES - RMS Force 0.000048 0.000300 YES - Maximum Displacement 0.001035 0.001800 YES - RMS Displacement 0.000331 0.001200 YES - Predicted change in Energy=-1.442691D-07 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5085 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1883 -DE/DX = -0.0002 ! - ! R3 R(1,5) 1.3309 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5264 -DE/DX = -0.0002 ! - ! R5 R(2,6) 1.0829 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0875 -DE/DX = -0.0001 ! - ! R7 R(3,8) 1.0844 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0842 -DE/DX = 0.0001 ! - ! R9 R(3,10) 1.0822 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9525 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 125.4483 -DE/DX = -0.0001 ! - ! A2 A(2,1,5) 112.3853 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 122.1612 -DE/DX = 0.0001 ! - ! A4 A(1,2,3) 112.5289 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 108.7641 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 106.5023 -DE/DX = 0.0001 ! - ! A7 A(3,2,6) 111.5778 -DE/DX = 0.0005 ! - ! A8 A(3,2,7) 110.5571 -DE/DX = -0.0005 ! - ! A9 A(6,2,7) 106.6135 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.0365 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.1555 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 110.8944 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.1033 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 107.9357 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.6212 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.0526 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 30.8236 -DE/DX = -0.0005 ! - ! D2 D(4,1,2,6) 154.9775 -DE/DX = 0.0001 ! - ! D3 D(4,1,2,7) -90.4665 -DE/DX = 0.0001 ! - ! D4 D(5,1,2,3) -149.9998 -DE/DX = -0.0011 ! - ! D5 D(5,1,2,6) -25.8459 -DE/DX = -0.0006 ! - ! D6 D(5,1,2,7) 88.7101 -DE/DX = -0.0006 ! - ! D7 D(2,1,5,11) -177.9775 -DE/DX = 0.0003 ! - ! D8 D(4,1,5,11) 1.2302 -DE/DX = -0.0003 ! - ! D9 D(1,2,3,8) 63.0064 -DE/DX = 0.0002 ! - ! D10 D(1,2,3,9) -177.271 -DE/DX = 0.0002 ! - ! D11 D(1,2,3,10) -56.9925 -DE/DX = 0.0002 ! - ! D12 D(6,2,3,8) -59.5779 -DE/DX = -0.0001 ! - ! D13 D(6,2,3,9) 60.1447 -DE/DX = -0.0001 ! - ! D14 D(6,2,3,10) -179.5769 -DE/DX = -0.0001 ! - ! D15 D(7,2,3,8) -178.0469 -DE/DX = -0.0001 ! - ! D16 D(7,2,3,9) -58.3243 -DE/DX = -0.0001 ! - ! D17 D(7,2,3,10) 61.9541 -DE/DX = -0.0001 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02762395 RMS(Int)= 0.02006913 - Iteration 2 RMS(Cart)= 0.00079022 RMS(Int)= 0.02006346 - Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.02006346 - Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.02006346 - Iteration 1 RMS(Cart)= 0.01578752 RMS(Int)= 0.01140124 - Iteration 2 RMS(Cart)= 0.00900902 RMS(Int)= 0.01272217 - Iteration 3 RMS(Cart)= 0.00513189 RMS(Int)= 0.01443561 - Iteration 4 RMS(Cart)= 0.00292035 RMS(Int)= 0.01562088 - Iteration 5 RMS(Cart)= 0.00166088 RMS(Int)= 0.01634692 - Iteration 6 RMS(Cart)= 0.00094427 RMS(Int)= 0.01677407 - Iteration 7 RMS(Cart)= 0.00053675 RMS(Int)= 0.01702111 - Iteration 8 RMS(Cart)= 0.00030507 RMS(Int)= 0.01716283 - Iteration 9 RMS(Cart)= 0.00017338 RMS(Int)= 0.01724379 - Iteration 10 RMS(Cart)= 0.00009854 RMS(Int)= 0.01728992 - Iteration 11 RMS(Cart)= 0.00005600 RMS(Int)= 0.01731618 - Iteration 12 RMS(Cart)= 0.00003182 RMS(Int)= 0.01733112 - Iteration 13 RMS(Cart)= 0.00001809 RMS(Int)= 0.01733962 - Iteration 14 RMS(Cart)= 0.00001028 RMS(Int)= 0.01734444 - Iteration 15 RMS(Cart)= 0.00000584 RMS(Int)= 0.01734719 - Iteration 16 RMS(Cart)= 0.00000332 RMS(Int)= 0.01734875 - Iteration 17 RMS(Cart)= 0.00000189 RMS(Int)= 0.01734963 - Iteration 18 RMS(Cart)= 0.00000107 RMS(Int)= 0.01735014 - Iteration 19 RMS(Cart)= 0.00000061 RMS(Int)= 0.01735042 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.054053 0.455936 0.294755 - 2 6 0 -1.428510 0.188979 0.373865 - 3 6 0 -2.233713 1.106017 -0.542937 - 4 8 0 0.555001 1.521606 0.135402 - 5 8 0 0.771479 -0.665712 0.316012 - 6 1 0 -1.618219 -0.832544 0.068356 - 7 1 0 -1.696766 0.254666 1.425621 - 8 1 0 -1.955951 0.960094 -1.581164 - 9 1 0 -3.293045 0.895901 -0.445071 - 10 1 0 -2.063608 2.145713 -0.295157 - 11 1 0 1.691781 -0.428956 0.250318 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508482 0.000000 - 3 C 2.521548 1.526380 0.000000 - 4 O 1.188273 2.401473 2.899963 0.000000 - 5 O 1.331633 2.360889 3.592770 2.205412 0.000000 - 6 H 2.123188 1.082975 2.123801 3.204590 2.408281 - 7 H 2.093976 1.087412 2.210957 2.887950 2.858419 - 8 H 2.795239 2.166784 1.084602 3.093020 3.698837 - 9 H 3.456005 2.155663 1.084394 3.941562 4.420208 - 10 H 2.772693 2.163272 1.082266 2.726170 4.039227 - 11 H 1.862032 3.183288 4.288928 2.260567 0.952536 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.740794 0.000000 - 8 H 2.459376 3.099284 0.000000 - 9 H 2.460929 2.541412 1.755748 0.000000 - 10 H 3.033238 2.582965 1.752455 1.759551 0.000000 - 11 H 3.339474 3.651154 4.311581 5.204546 4.585783 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.573296 -0.097359 0.104316 - 2 6 0 0.722040 0.640775 0.334059 - 3 6 0 1.923731 -0.100004 -0.246477 - 4 8 0 -0.702747 -1.278559 0.103383 - 5 8 0 -1.573328 0.723037 -0.212124 - 6 1 0 0.665504 1.608203 -0.149390 - 7 1 0 0.782479 0.829702 1.403226 - 8 1 0 1.828514 -0.214934 -1.320761 - 9 1 0 2.835446 0.451952 -0.046397 - 10 1 0 2.015384 -1.087111 0.187710 - 11 1 0 -2.353579 0.195898 -0.355853 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.8269897 3.8617150 3.0027647 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7971769782 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.55D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999922 -0.010256 -0.000776 0.007041 Ang= -1.43 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522831. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843765582 A.U. after 12 cycles - NFock= 12 Conv=0.49D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000136277 -0.002580660 -0.018507387 - 2 6 0.000921140 -0.008151989 -0.003117106 - 3 6 -0.000523038 0.007299094 0.007094181 - 4 8 -0.000008151 0.001053868 0.006390737 - 5 8 0.000793304 0.000740371 0.006208940 - 6 1 0.003920614 -0.002357515 0.004029462 - 7 1 -0.005039469 0.004142146 -0.002153614 - 8 1 0.000743660 -0.000925313 0.000783066 - 9 1 0.000072145 -0.000034029 0.000072787 - 10 1 -0.000782983 0.000776542 -0.000799980 - 11 1 0.000039055 0.000037486 -0.000001087 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.018507387 RMS 0.004605762 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.008403604 RMS 0.002762036 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 23 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00284 0.01839 0.02237 0.05356 0.05788 - Eigenvalues --- 0.06319 0.06637 0.10350 0.12283 0.15661 - Eigenvalues --- 0.16980 0.17745 0.18828 0.22955 0.27972 - Eigenvalues --- 0.30312 0.37845 0.39228 0.42010 0.44635 - Eigenvalues --- 0.45544 0.46777 0.48263 0.53128 0.57440 - Eigenvalues --- 1.099821000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.72392570D-03 EMin= 2.84132771D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03881021 RMS(Int)= 0.00167690 - Iteration 2 RMS(Cart)= 0.00148181 RMS(Int)= 0.00051906 - Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00051905 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051905 - Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000133 - Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000148 - Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000168 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85062 0.00085 0.00000 0.00119 0.00119 2.85181 - R2 2.24551 0.00008 0.00000 -0.00027 -0.00027 2.24524 - R3 2.51642 -0.00011 0.00000 -0.00216 -0.00216 2.51426 - R4 2.88444 0.00024 0.00000 0.00023 0.00023 2.88467 - R5 2.04653 0.00040 0.00000 -0.00038 -0.00038 2.04614 - R6 2.05491 -0.00059 0.00000 -0.00177 -0.00177 2.05314 - R7 2.04960 -0.00043 0.00000 0.00044 0.00044 2.05004 - R8 2.04921 -0.00006 0.00000 0.00135 0.00135 2.05055 - R9 2.04519 0.00044 0.00000 -0.00023 -0.00023 2.04496 - R10 1.80003 0.00005 0.00000 -0.00011 -0.00011 1.79992 - A1 2.18962 -0.00101 0.00000 -0.00661 -0.00778 2.18184 - A2 1.96016 0.00162 0.00000 0.00924 0.00807 1.96823 - A3 2.12989 -0.00008 0.00000 0.00439 0.00323 2.13311 - A4 1.96128 -0.00130 0.00000 -0.00567 -0.00664 1.95465 - A5 1.90107 -0.00332 0.00000 0.00030 -0.00037 1.90070 - A6 1.85718 0.00496 0.00000 0.00812 0.00669 1.86387 - A7 1.88058 0.00768 0.00000 0.06067 0.06104 1.94162 - A8 1.99821 -0.00775 0.00000 -0.06896 -0.06886 1.92935 - A9 1.86149 -0.00035 0.00000 0.00747 0.00856 1.87005 - A10 1.93802 -0.00234 0.00000 -0.00046 -0.00046 1.93756 - A11 1.92273 -0.00013 0.00000 0.00065 0.00065 1.92338 - A12 1.93557 0.00231 0.00000 -0.00041 -0.00041 1.93516 - A13 1.88651 0.00078 0.00000 -0.00233 -0.00233 1.88418 - A14 1.88405 0.00007 0.00000 0.00302 0.00302 1.88707 - A15 1.89549 -0.00069 0.00000 -0.00048 -0.00048 1.89501 - A16 1.88606 -0.00005 0.00000 -0.00038 -0.00038 1.88568 - D1 0.60916 -0.00164 0.00000 0.08889 0.08873 0.69789 - D2 2.69160 0.00494 0.00000 0.16130 0.16112 2.85273 - D3 -1.59085 0.00547 0.00000 0.17429 0.17437 -1.41648 - D4 -2.44346 -0.00840 0.00000 0.00000 0.00000 -2.44346 - D5 -0.36101 -0.00183 0.00000 0.07242 0.07239 -0.28862 - D6 1.63972 -0.00129 0.00000 0.08540 0.08564 1.72536 - D7 3.12704 0.00322 0.00000 0.03981 0.04007 -3.11608 - D8 0.07093 -0.00322 0.00000 -0.04493 -0.04518 0.02575 - D9 1.06952 0.00039 0.00000 0.03186 0.03164 1.10115 - D10 -3.12428 -0.00022 0.00000 0.02908 0.02885 -3.09542 - D11 -1.02524 0.00032 0.00000 0.02863 0.02841 -0.99683 - D12 -1.02486 0.00022 0.00000 -0.00511 -0.00562 -1.03047 - D13 1.06454 -0.00039 0.00000 -0.00790 -0.00840 1.05614 - D14 -3.11961 0.00015 0.00000 -0.00834 -0.00884 -3.12846 - D15 -3.09231 0.00008 0.00000 -0.01434 -0.01361 -3.10592 - D16 -1.00291 -0.00052 0.00000 -0.01712 -0.01640 -1.01931 - D17 1.09612 0.00002 0.00000 -0.01756 -0.01684 1.07929 - Item Value Threshold Converged? - Maximum Force 0.004943 0.000450 NO - RMS Force 0.001979 0.000300 NO - Maximum Displacement 0.146877 0.001800 NO - RMS Displacement 0.038762 0.001200 NO - Predicted change in Energy=-1.489884D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.052911 0.444886 0.274240 - 2 6 0 -1.429005 0.171830 0.356586 - 3 6 0 -2.232997 1.103335 -0.546796 - 4 8 0 0.544714 1.524724 0.213126 - 5 8 0 0.782443 -0.667760 0.275995 - 6 1 0 -1.608622 -0.866738 0.108572 - 7 1 0 -1.715850 0.307224 1.395729 - 8 1 0 -1.978154 0.949148 -1.589940 - 9 1 0 -3.295035 0.913681 -0.430334 - 10 1 0 -2.039037 2.139559 -0.302551 - 11 1 0 1.701132 -0.418189 0.245371 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.509111 0.000000 - 3 C 2.516552 1.526500 0.000000 - 4 O 1.188131 2.397179 2.910452 0.000000 - 5 O 1.330488 2.366835 3.592582 2.206230 0.000000 - 6 H 2.123322 1.082772 2.168072 3.219763 2.405165 - 7 H 2.098858 1.086476 2.162091 2.826837 2.906178 - 8 H 2.802619 2.166737 1.084835 3.153917 3.703647 - 9 H 3.453250 2.156769 1.085107 3.940950 4.430088 - 10 H 2.753335 2.162997 1.082145 2.705496 4.022002 - 11 H 1.860742 3.187201 4.291845 2.261250 0.952477 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.745410 0.000000 - 8 H 2.513749 3.065141 0.000000 - 9 H 2.510836 2.489201 1.755027 0.000000 - 10 H 3.064653 2.519138 1.754468 1.759727 0.000000 - 11 H 3.342811 3.677678 4.333027 5.214608 4.564116 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.570128 -0.096601 0.077027 - 2 6 0 0.724260 0.630246 0.348449 - 3 6 0 1.923875 -0.092281 -0.259071 - 4 8 0 -0.709293 -1.276113 0.109298 - 5 8 0 -1.573381 0.728416 -0.211123 - 6 1 0 0.643856 1.642279 -0.028009 - 7 1 0 0.826201 0.697247 1.428055 - 8 1 0 1.847332 -0.131986 -1.340474 - 9 1 0 2.841874 0.428773 -0.007600 - 10 1 0 1.990909 -1.106940 0.111079 - 11 1 0 -2.356829 0.204018 -0.346870 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.8323396 3.8489897 3.0033353 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7715969785 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.44D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999933 -0.011535 -0.000466 0.000994 Ang= -1.33 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522830. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.845228069 A.U. after 12 cycles - NFock= 12 Conv=0.80D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000709601 -0.000034027 -0.002228111 - 2 6 0.000827071 -0.002426217 -0.001082298 - 3 6 -0.001272455 0.001138294 0.000613140 - 4 8 0.000682778 0.000522997 0.000545132 - 5 8 -0.000051046 0.000146540 0.001605342 - 6 1 -0.000106087 0.000128396 0.000482815 - 7 1 -0.000134141 0.000288665 0.000093440 - 8 1 0.000043640 0.000100733 0.000073671 - 9 1 0.000520316 0.000064566 0.000020400 - 10 1 0.000072652 0.000042982 -0.000051365 - 11 1 0.000126873 0.000027071 -0.000072166 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002426217 RMS 0.000794593 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001624334 RMS 0.000449029 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 23 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.46D-03 DEPred=-1.49D-03 R= 9.82D-01 - TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 2.7941D+00 9.1396D-01 - Trust test= 9.82D-01 RLast= 3.05D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00284 0.01870 0.02237 0.05399 0.05788 - Eigenvalues --- 0.06319 0.06635 0.10313 0.12303 0.15664 - Eigenvalues --- 0.16983 0.17790 0.18822 0.23020 0.28000 - Eigenvalues --- 0.30328 0.37863 0.39251 0.42012 0.44642 - Eigenvalues --- 0.45538 0.46783 0.48269 0.53144 0.57441 - Eigenvalues --- 1.100041000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.57841078D-05 EMin= 2.84098631D-03 - Quartic linear search produced a step of 0.07368. - Iteration 1 RMS(Cart)= 0.00515371 RMS(Int)= 0.00004975 - Iteration 2 RMS(Cart)= 0.00002357 RMS(Int)= 0.00004339 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004339 - Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85181 0.00018 0.00009 0.00003 0.00012 2.85193 - R2 2.24524 0.00073 -0.00002 0.00051 0.00049 2.24573 - R3 2.51426 -0.00010 -0.00016 0.00006 -0.00010 2.51416 - R4 2.88467 0.00077 0.00002 0.00195 0.00197 2.88664 - R5 2.04614 -0.00022 -0.00003 -0.00087 -0.00089 2.04525 - R6 2.05314 0.00016 -0.00013 0.00053 0.00040 2.05354 - R7 2.05004 -0.00007 0.00003 -0.00001 0.00003 2.05007 - R8 2.05055 -0.00052 0.00010 -0.00113 -0.00103 2.04952 - R9 2.04496 0.00004 -0.00002 -0.00004 -0.00006 2.04490 - R10 1.79992 0.00013 -0.00001 0.00028 0.00027 1.80019 - A1 2.18184 0.00053 -0.00057 0.00232 0.00165 2.18349 - A2 1.96823 -0.00018 0.00059 -0.00137 -0.00088 1.96735 - A3 2.13311 -0.00034 0.00024 -0.00095 -0.00081 2.13230 - A4 1.95465 0.00023 -0.00049 0.00197 0.00139 1.95604 - A5 1.90070 0.00002 -0.00003 0.00454 0.00445 1.90515 - A6 1.86387 -0.00007 0.00049 -0.00459 -0.00421 1.85966 - A7 1.94162 0.00063 0.00450 -0.00020 0.00430 1.94593 - A8 1.92935 -0.00082 -0.00507 -0.00077 -0.00584 1.92351 - A9 1.87005 -0.00002 0.00063 -0.00118 -0.00046 1.86960 - A10 1.93756 0.00005 -0.00003 0.00133 0.00130 1.93886 - A11 1.92338 -0.00009 0.00005 -0.00058 -0.00053 1.92284 - A12 1.93516 -0.00000 -0.00003 -0.00144 -0.00147 1.93369 - A13 1.88418 0.00006 -0.00017 0.00063 0.00046 1.88464 - A14 1.88707 -0.00007 0.00022 -0.00059 -0.00037 1.88670 - A15 1.89501 0.00005 -0.00004 0.00069 0.00066 1.89567 - A16 1.88568 0.00001 -0.00003 -0.00014 -0.00017 1.88551 - D1 0.69789 -0.00047 0.00654 0.00306 0.00958 0.70747 - D2 2.85273 0.00051 0.01187 0.00736 0.01923 2.87195 - D3 -1.41648 0.00045 0.01285 0.00584 0.01869 -1.39779 - D4 -2.44346 -0.00162 0.00000 0.00000 -0.00000 -2.44346 - D5 -0.28862 -0.00065 0.00533 0.00430 0.00964 -0.27898 - D6 1.72536 -0.00071 0.00631 0.00278 0.00910 1.73446 - D7 -3.11608 0.00050 0.00295 -0.00121 0.00176 -3.11432 - D8 0.02575 -0.00062 -0.00333 -0.00417 -0.00751 0.01825 - D9 1.10115 0.00035 0.00233 0.00375 0.00606 1.10722 - D10 -3.09542 0.00040 0.00213 0.00502 0.00713 -3.08830 - D11 -0.99683 0.00040 0.00209 0.00457 0.00665 -0.99018 - D12 -1.03047 -0.00030 -0.00041 -0.00339 -0.00384 -1.03432 - D13 1.05614 -0.00025 -0.00062 -0.00212 -0.00278 1.05336 - D14 -3.12846 -0.00024 -0.00065 -0.00256 -0.00326 -3.13171 - D15 -3.10592 -0.00014 -0.00100 -0.00127 -0.00222 -3.10814 - D16 -1.01931 -0.00009 -0.00121 -0.00000 -0.00116 -1.02046 - D17 1.07929 -0.00009 -0.00124 -0.00045 -0.00164 1.07765 - Item Value Threshold Converged? - Maximum Force 0.000768 0.000450 NO - RMS Force 0.000247 0.000300 YES - Maximum Displacement 0.022204 0.001800 NO - RMS Displacement 0.005150 0.001200 NO - Predicted change in Energy=-1.513819D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.053628 0.444794 0.273216 - 2 6 0 -1.428142 0.169864 0.353104 - 3 6 0 -2.234473 1.102660 -0.548620 - 4 8 0 0.546649 1.525008 0.224875 - 5 8 0 0.783384 -0.667641 0.272816 - 6 1 0 -1.610007 -0.869515 0.112295 - 7 1 0 -1.713849 0.312296 1.391843 - 8 1 0 -1.984386 0.948532 -1.592938 - 9 1 0 -3.295759 0.915010 -0.427255 - 10 1 0 -2.036734 2.138255 -0.304877 - 11 1 0 1.702188 -0.417564 0.245541 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.509176 0.000000 - 3 C 2.518652 1.527542 0.000000 - 4 O 1.188389 2.398470 2.917415 0.000000 - 5 O 1.330434 2.366159 3.593909 2.205913 0.000000 - 6 H 2.126261 1.082300 2.171691 3.224528 2.407247 - 7 H 2.095914 1.086689 2.158963 2.818214 2.906659 - 8 H 2.808877 2.168597 1.084850 3.169055 3.708586 - 9 H 3.454005 2.156894 1.084560 3.944803 4.431059 - 10 H 2.751657 2.162843 1.082113 2.707504 4.019932 - 11 H 1.860693 3.186787 4.294074 2.260372 0.952620 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.744908 0.000000 - 8 H 2.520571 3.063806 0.000000 - 9 H 2.513444 2.484918 1.754890 0.000000 - 10 H 3.066400 2.513412 1.754219 1.759673 0.000000 - 11 H 3.345542 3.676413 4.340167 5.216117 4.562314 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.570128 -0.096835 0.073985 - 2 6 0 0.724751 0.627656 0.349693 - 3 6 0 1.926279 -0.092065 -0.259992 - 4 8 0 -0.714460 -1.275899 0.109259 - 5 8 0 -1.571708 0.731259 -0.210890 - 6 1 0 0.646522 1.644833 -0.011698 - 7 1 0 0.826668 0.679074 1.430370 - 8 1 0 1.855528 -0.121961 -1.342119 - 9 1 0 2.843592 0.424132 0.001440 - 10 1 0 1.987961 -1.110275 0.101135 - 11 1 0 -2.356336 0.208776 -0.348201 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.8278511 3.8431338 2.9999972 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7180486405 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.42D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999998 -0.001731 0.000265 0.000725 Ang= -0.22 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522830. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.845242984 A.U. after 11 cycles - NFock= 11 Conv=0.57D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000248481 -0.000157767 -0.001169994 - 2 6 0.000343769 -0.000828962 -0.000583860 - 3 6 -0.000467025 0.000614220 0.000512170 - 4 8 0.000043329 0.000178656 -0.000007267 - 5 8 0.000122776 0.000076597 0.001061236 - 6 1 0.000050970 0.000015421 -0.000013524 - 7 1 -0.000053331 0.000002990 0.000107614 - 8 1 0.000036321 0.000013230 0.000063583 - 9 1 0.000166477 0.000044241 0.000018003 - 10 1 0.000020297 0.000063257 -0.000005136 - 11 1 -0.000015102 -0.000021883 0.000017175 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001169994 RMS 0.000377347 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001083624 RMS 0.000259966 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 23 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.49D-05 DEPred=-1.51D-05 R= 9.85D-01 - TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 2.7941D+00 1.0931D-01 - Trust test= 9.85D-01 RLast= 3.64D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00284 0.01959 0.02249 0.05396 0.05782 - Eigenvalues --- 0.06303 0.06644 0.10312 0.12286 0.15603 - Eigenvalues --- 0.16960 0.17790 0.18800 0.22999 0.28317 - Eigenvalues --- 0.30391 0.37856 0.39172 0.41918 0.44389 - Eigenvalues --- 0.44689 0.46797 0.48265 0.53091 0.57442 - Eigenvalues --- 1.092741000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-5.48160478D-07. - DidBck=F Rises=F RFO-DIIS coefs: 0.99219 0.00781 - Iteration 1 RMS(Cart)= 0.00053943 RMS(Int)= 0.00000025 - Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 - Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85193 -0.00008 -0.00000 -0.00029 -0.00029 2.85164 - R2 2.24573 0.00018 -0.00000 0.00018 0.00017 2.24590 - R3 2.51416 0.00001 0.00000 -0.00003 -0.00003 2.51413 - R4 2.88664 0.00023 -0.00002 0.00057 0.00056 2.88719 - R5 2.04525 -0.00002 0.00001 -0.00001 -0.00001 2.04524 - R6 2.05354 0.00012 -0.00000 0.00029 0.00028 2.05383 - R7 2.05007 -0.00005 -0.00000 -0.00011 -0.00011 2.04996 - R8 2.04952 -0.00017 0.00001 -0.00040 -0.00039 2.04913 - R9 2.04490 0.00006 0.00000 0.00012 0.00012 2.04502 - R10 1.80019 -0.00002 -0.00000 -0.00004 -0.00004 1.80015 - A1 2.18349 -0.00009 -0.00001 -0.00027 -0.00028 2.18321 - A2 1.96735 0.00010 0.00001 0.00030 0.00031 1.96766 - A3 2.13230 -0.00002 0.00001 -0.00003 -0.00003 2.13228 - A4 1.95604 0.00011 -0.00001 0.00029 0.00027 1.95631 - A5 1.90515 -0.00009 -0.00003 -0.00034 -0.00037 1.90477 - A6 1.85966 0.00000 0.00003 0.00023 0.00026 1.85992 - A7 1.94593 0.00041 -0.00003 -0.00008 -0.00011 1.94581 - A8 1.92351 -0.00046 0.00005 -0.00013 -0.00008 1.92343 - A9 1.86960 0.00002 0.00000 0.00003 0.00003 1.86963 - A10 1.93886 -0.00004 -0.00001 -0.00029 -0.00030 1.93857 - A11 1.92284 -0.00001 0.00000 -0.00007 -0.00007 1.92278 - A12 1.93369 0.00001 0.00001 -0.00005 -0.00004 1.93365 - A13 1.88464 0.00004 -0.00000 0.00046 0.00046 1.88510 - A14 1.88670 -0.00000 0.00000 -0.00012 -0.00011 1.88658 - A15 1.89567 -0.00000 -0.00001 0.00008 0.00008 1.89575 - A16 1.88551 0.00003 0.00000 0.00009 0.00009 1.88561 - D1 0.70747 -0.00044 -0.00007 0.00023 0.00016 0.70763 - D2 2.87195 0.00009 -0.00015 0.00008 -0.00007 2.87189 - D3 -1.39779 0.00006 -0.00015 0.00007 -0.00008 -1.39786 - D4 -2.44346 -0.00108 0.00000 0.00000 -0.00000 -2.44346 - D5 -0.27898 -0.00056 -0.00008 -0.00015 -0.00022 -0.27921 - D6 1.73446 -0.00058 -0.00007 -0.00016 -0.00023 1.73423 - D7 -3.11432 0.00033 -0.00001 0.00061 0.00060 -3.11372 - D8 0.01825 -0.00030 0.00006 0.00039 0.00044 0.01869 - D9 1.10722 0.00015 -0.00005 0.00067 0.00063 1.10784 - D10 -3.08830 0.00017 -0.00006 0.00102 0.00096 -3.08733 - D11 -0.99018 0.00017 -0.00005 0.00104 0.00099 -0.98919 - D12 -1.03432 -0.00010 0.00003 0.00096 0.00099 -1.03332 - D13 1.05336 -0.00008 0.00002 0.00131 0.00133 1.05469 - D14 -3.13171 -0.00008 0.00003 0.00133 0.00136 -3.13036 - D15 -3.10814 -0.00008 0.00002 0.00106 0.00108 -3.10706 - D16 -1.02046 -0.00006 0.00001 0.00141 0.00142 -1.01905 - D17 1.07765 -0.00006 0.00001 0.00143 0.00145 1.07910 - Item Value Threshold Converged? - Maximum Force 0.000230 0.000450 YES - RMS Force 0.000067 0.000300 YES - Maximum Displacement 0.001460 0.001800 YES - RMS Displacement 0.000539 0.001200 YES - Predicted change in Energy=-2.737663D-07 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5092 -DE/DX = -0.0001 ! - ! R2 R(1,4) 1.1884 -DE/DX = 0.0002 ! - ! R3 R(1,5) 1.3304 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5275 -DE/DX = 0.0002 ! - ! R5 R(2,6) 1.0823 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0867 -DE/DX = 0.0001 ! - ! R7 R(3,8) 1.0848 -DE/DX = -0.0001 ! - ! R8 R(3,9) 1.0846 -DE/DX = -0.0002 ! - ! R9 R(3,10) 1.0821 -DE/DX = 0.0001 ! - ! R10 R(5,11) 0.9526 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 125.1048 -DE/DX = -0.0001 ! - ! A2 A(2,1,5) 112.7209 -DE/DX = 0.0001 ! - ! A3 A(4,1,5) 122.172 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 112.0728 -DE/DX = 0.0001 ! - ! A5 A(1,2,6) 109.1568 -DE/DX = -0.0001 ! - ! A6 A(1,2,7) 106.5506 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 111.4933 -DE/DX = 0.0004 ! - ! A8 A(3,2,7) 110.2088 -DE/DX = -0.0005 ! - ! A9 A(6,2,7) 107.12 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.0887 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.1709 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 110.792 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 107.9821 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.0998 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.6139 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.0319 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 40.5353 -DE/DX = -0.0004 ! - ! D2 D(4,1,2,6) 164.5508 -DE/DX = 0.0001 ! - ! D3 D(4,1,2,7) -80.0873 -DE/DX = 0.0001 ! - ! D4 D(5,1,2,3) -140.0 -DE/DX = -0.0011 ! - ! D5 D(5,1,2,6) -15.9845 -DE/DX = -0.0006 ! - ! D6 D(5,1,2,7) 99.3775 -DE/DX = -0.0006 ! - ! D7 D(2,1,5,11) -178.4372 -DE/DX = 0.0003 ! - ! D8 D(4,1,5,11) 1.0455 -DE/DX = -0.0003 ! - ! D9 D(1,2,3,8) 63.4388 -DE/DX = 0.0001 ! - ! D10 D(1,2,3,9) -176.9464 -DE/DX = 0.0002 ! - ! D11 D(1,2,3,10) -56.7333 -DE/DX = 0.0002 ! - ! D12 D(6,2,3,8) -59.2619 -DE/DX = -0.0001 ! - ! D13 D(6,2,3,9) 60.3529 -DE/DX = -0.0001 ! - ! D14 D(6,2,3,10) -179.434 -DE/DX = -0.0001 ! - ! D15 D(7,2,3,8) -178.0831 -DE/DX = -0.0001 ! - ! D16 D(7,2,3,9) -58.4683 -DE/DX = -0.0001 ! - ! D17 D(7,2,3,10) 61.7448 -DE/DX = -0.0001 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02773023 RMS(Int)= 0.02006733 - Iteration 2 RMS(Cart)= 0.00077383 RMS(Int)= 0.02006171 - Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.02006171 - Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.02006171 - Iteration 1 RMS(Cart)= 0.01586157 RMS(Int)= 0.01139724 - Iteration 2 RMS(Cart)= 0.00905428 RMS(Int)= 0.01271743 - Iteration 3 RMS(Cart)= 0.00515780 RMS(Int)= 0.01442987 - Iteration 4 RMS(Cart)= 0.00293471 RMS(Int)= 0.01561414 - Iteration 5 RMS(Cart)= 0.00166869 RMS(Int)= 0.01633936 - Iteration 6 RMS(Cart)= 0.00094847 RMS(Int)= 0.01676589 - Iteration 7 RMS(Cart)= 0.00053899 RMS(Int)= 0.01701251 - Iteration 8 RMS(Cart)= 0.00030625 RMS(Int)= 0.01715393 - Iteration 9 RMS(Cart)= 0.00017400 RMS(Int)= 0.01723470 - Iteration 10 RMS(Cart)= 0.00009886 RMS(Int)= 0.01728071 - Iteration 11 RMS(Cart)= 0.00005616 RMS(Int)= 0.01730689 - Iteration 12 RMS(Cart)= 0.00003191 RMS(Int)= 0.01732178 - Iteration 13 RMS(Cart)= 0.00001813 RMS(Int)= 0.01733024 - Iteration 14 RMS(Cart)= 0.00001030 RMS(Int)= 0.01733505 - Iteration 15 RMS(Cart)= 0.00000585 RMS(Int)= 0.01733778 - Iteration 16 RMS(Cart)= 0.00000332 RMS(Int)= 0.01733934 - Iteration 17 RMS(Cart)= 0.00000189 RMS(Int)= 0.01734022 - Iteration 18 RMS(Cart)= 0.00000107 RMS(Int)= 0.01734072 - Iteration 19 RMS(Cart)= 0.00000061 RMS(Int)= 0.01734100 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.047838 0.457606 0.337593 - 2 6 0 -1.436905 0.196451 0.404813 - 3 6 0 -2.217465 1.087309 -0.560569 - 4 8 0 0.552181 1.533475 0.311430 - 5 8 0 0.758787 -0.658679 0.195112 - 6 1 0 -1.632207 -0.832654 0.132269 - 7 1 0 -1.723008 0.311790 1.446985 - 8 1 0 -1.927374 0.896653 -1.588458 - 9 1 0 -3.280746 0.894118 -0.470986 - 10 1 0 -2.037421 2.133267 -0.348935 - 11 1 0 1.678819 -0.417635 0.140744 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.509033 0.000000 - 3 C 2.516906 1.528027 0.000000 - 4 O 1.188504 2.398503 2.937752 0.000000 - 5 O 1.331106 2.365647 3.532366 2.204939 0.000000 - 6 H 2.128257 1.082349 2.123396 3.225247 2.398139 - 7 H 2.094733 1.086868 2.208210 2.821079 2.944199 - 8 H 2.793546 2.168864 1.084923 3.187995 3.579895 - 9 H 3.453087 2.157200 1.084396 3.963872 4.378664 - 10 H 2.761786 2.163333 1.082235 2.738954 3.988700 - 11 H 1.861423 3.186623 4.235295 2.259486 0.952637 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.745415 0.000000 - 8 H 2.457342 3.098023 0.000000 - 9 H 2.462385 2.538556 1.755097 0.000000 - 10 H 3.031904 2.577200 1.754349 1.759615 0.000000 - 11 H 3.336945 3.716282 4.209765 5.166449 4.534018 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.576503 -0.096258 0.120510 - 2 6 0 0.739595 0.576975 0.423530 - 3 6 0 1.904039 -0.091661 -0.305758 - 4 8 0 -0.755309 -1.271106 0.103099 - 5 8 0 -1.521851 0.766894 -0.244361 - 6 1 0 0.697547 1.608373 0.098062 - 7 1 0 0.838769 0.586249 1.505824 - 8 1 0 1.777922 -0.029353 -1.381523 - 9 1 0 2.836849 0.397921 -0.048678 - 10 1 0 1.976839 -1.137156 -0.035810 - 11 1 0 -2.313443 0.273328 -0.437470 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.5538924 3.8706277 3.0528054 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.8119478131 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.51D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999838 -0.015420 -0.000653 0.009305 Ang= -2.07 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522886. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843386396 A.U. after 12 cycles - NFock= 12 Conv=0.44D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000490412 -0.000177235 -0.018387626 - 2 6 0.001208953 -0.009104667 -0.002373131 - 3 6 -0.000516515 0.007410330 0.006472252 - 4 8 0.000027507 0.000274508 0.006507640 - 5 8 0.000855797 -0.000190371 0.005991360 - 6 1 0.003683894 -0.002355134 0.004227827 - 7 1 -0.004916398 0.004214952 -0.002506104 - 8 1 0.000744391 -0.000878139 0.000871161 - 9 1 0.000152221 -0.000052220 0.000111603 - 10 1 -0.000761917 0.000815949 -0.000813113 - 11 1 0.000012481 0.000042026 -0.000101870 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.018387626 RMS 0.004585145 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.008080908 RMS 0.002711128 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 24 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00284 0.01950 0.02250 0.05368 0.05804 - Eigenvalues --- 0.06301 0.06648 0.10309 0.12315 0.15601 - Eigenvalues --- 0.16961 0.17776 0.18822 0.23002 0.28294 - Eigenvalues --- 0.30373 0.37851 0.39159 0.41914 0.44370 - Eigenvalues --- 0.44690 0.46790 0.48253 0.53086 0.57442 - Eigenvalues --- 1.092721000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.72062585D-03 EMin= 2.83859686D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03832434 RMS(Int)= 0.00160649 - Iteration 2 RMS(Cart)= 0.00143089 RMS(Int)= 0.00049588 - Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00049588 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049588 - Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000096 - Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000107 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85166 0.00066 0.00000 -0.00088 -0.00088 2.85077 - R2 2.24595 0.00012 0.00000 0.00140 0.00140 2.24734 - R3 2.51543 -0.00004 0.00000 -0.00221 -0.00221 2.51321 - R4 2.88755 0.00025 0.00000 0.00624 0.00624 2.89379 - R5 2.04534 0.00051 0.00000 -0.00052 -0.00052 2.04483 - R6 2.05388 -0.00066 0.00000 0.00027 0.00027 2.05415 - R7 2.05021 -0.00047 0.00000 -0.00065 -0.00065 2.04956 - R8 2.04921 -0.00013 0.00000 -0.00255 -0.00255 2.04666 - R9 2.04513 0.00050 0.00000 0.00073 0.00073 2.04586 - R10 1.80022 0.00003 0.00000 -0.00031 -0.00031 1.79991 - A1 2.18360 -0.00108 0.00000 -0.00660 -0.00773 2.17587 - A2 1.96616 0.00154 0.00000 0.01046 0.00933 1.97549 - A3 2.12956 0.00008 0.00000 0.00338 0.00225 2.13181 - A4 1.95365 -0.00163 0.00000 -0.00417 -0.00507 1.94857 - A5 1.90802 -0.00309 0.00000 -0.00031 -0.00099 1.90703 - A6 1.85808 0.00497 0.00000 0.00815 0.00683 1.86491 - A7 1.87871 0.00762 0.00000 0.05912 0.05946 1.93817 - A8 1.99266 -0.00759 0.00000 -0.06933 -0.06920 1.92347 - A9 1.87010 -0.00037 0.00000 0.00782 0.00888 1.87898 - A10 1.93856 -0.00234 0.00000 -0.00239 -0.00239 1.93617 - A11 1.92285 -0.00021 0.00000 -0.00056 -0.00056 1.92229 - A12 1.93365 0.00231 0.00000 -0.00118 -0.00119 1.93246 - A13 1.88508 0.00083 0.00000 0.00193 0.00193 1.88701 - A14 1.88665 0.00007 0.00000 0.00177 0.00177 1.88843 - A15 1.89563 -0.00067 0.00000 0.00060 0.00060 1.89623 - A16 1.88572 -0.00005 0.00000 -0.00006 -0.00006 1.88565 - D1 0.77943 -0.00156 0.00000 0.08719 0.08705 0.86648 - D2 2.85936 0.00489 0.00000 0.15808 0.15792 3.01728 - D3 -1.40920 0.00555 0.00000 0.17138 0.17147 -1.23774 - D4 -2.26893 -0.00808 0.00000 0.00000 0.00000 -2.26893 - D5 -0.18900 -0.00163 0.00000 0.07090 0.07087 -0.11813 - D6 1.82562 -0.00097 0.00000 0.08420 0.08442 1.91004 - D7 3.11991 0.00302 0.00000 0.03737 0.03759 -3.12568 - D8 0.06826 -0.00320 0.00000 -0.04611 -0.04634 0.02192 - D9 1.07842 0.00037 0.00000 0.02939 0.02919 1.10761 - D10 -3.11674 -0.00023 0.00000 0.02990 0.02971 -3.08703 - D11 -1.01870 0.00030 0.00000 0.02952 0.02933 -0.98937 - D12 -1.01872 0.00022 0.00000 -0.00618 -0.00668 -1.02539 - D13 1.06931 -0.00038 0.00000 -0.00567 -0.00616 1.06315 - D14 -3.11583 0.00014 0.00000 -0.00604 -0.00654 -3.12238 - D15 -3.09231 0.00007 0.00000 -0.01434 -0.01365 -3.10595 - D16 -1.00428 -0.00053 0.00000 -0.01382 -0.01313 -1.01741 - D17 1.09376 -0.00000 0.00000 -0.01420 -0.01351 1.08025 - Item Value Threshold Converged? - Maximum Force 0.005041 0.000450 NO - RMS Force 0.001981 0.000300 NO - Maximum Displacement 0.145173 0.001800 NO - RMS Displacement 0.038277 0.001200 NO - Predicted change in Energy=-1.482937D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.046739 0.447422 0.317446 - 2 6 0 -1.436187 0.179760 0.388537 - 3 6 0 -2.220006 1.085470 -0.565552 - 4 8 0 0.543705 1.525527 0.388252 - 5 8 0 0.770980 -0.656404 0.156913 - 6 1 0 -1.621232 -0.864388 0.173131 - 7 1 0 -1.740667 0.363507 1.415727 - 8 1 0 -1.951027 0.886630 -1.597261 - 9 1 0 -3.283344 0.911877 -0.455265 - 10 1 0 -2.016157 2.128258 -0.357934 - 11 1 0 1.689696 -0.405959 0.136005 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508565 0.000000 - 3 C 2.514940 1.531329 0.000000 - 4 O 1.189243 2.393963 2.956601 0.000000 - 5 O 1.329935 2.371582 3.535827 2.205900 0.000000 - 6 H 2.126923 1.082075 2.169361 3.231861 2.401291 - 7 H 2.099544 1.087009 2.162513 2.761222 2.988845 - 8 H 2.801798 2.169820 1.084579 3.251790 3.587115 - 9 H 3.449965 2.158701 1.083045 3.966660 4.389967 - 10 H 2.745340 2.165694 1.082620 2.733674 3.973354 - 11 H 1.860238 3.190295 4.242913 2.259992 0.952470 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.751010 0.000000 - 8 H 2.511795 3.065290 0.000000 - 9 H 2.512492 2.486197 1.754954 0.000000 - 10 H 3.064951 2.517164 1.755510 1.759210 0.000000 - 11 H 3.342721 3.741277 4.234366 5.178554 4.516590 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.572740 -0.095468 0.093529 - 2 6 0 0.740876 0.561217 0.438414 - 3 6 0 1.908469 -0.080257 -0.316707 - 4 8 0 -0.765773 -1.268892 0.104089 - 5 8 0 -1.521570 0.774736 -0.239931 - 6 1 0 0.676695 1.620573 0.227388 - 7 1 0 0.878701 0.446342 1.510513 - 8 1 0 1.800962 0.058822 -1.386946 - 9 1 0 2.843847 0.371803 -0.010612 - 10 1 0 1.956049 -1.143228 -0.116971 - 11 1 0 -2.317141 0.285986 -0.428051 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.5587750 3.8494244 3.0478096 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7018147084 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.43D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999911 -0.013309 -0.000206 0.001256 Ang= -1.53 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522885. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844827627 A.U. after 12 cycles - NFock= 12 Conv=0.83D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000473314 0.002223888 -0.001857342 - 2 6 -0.000501563 -0.001557077 -0.000729966 - 3 6 0.001470372 0.000687240 0.001599405 - 4 8 -0.000067574 -0.000854271 0.000426419 - 5 8 -0.000471974 -0.000373634 0.001384431 - 6 1 -0.000170768 -0.000060196 0.000431549 - 7 1 0.000134294 0.000146809 -0.000840907 - 8 1 -0.000169744 -0.000016676 -0.000272769 - 9 1 -0.000747864 -0.000158063 -0.000048392 - 10 1 -0.000091095 -0.000174123 0.000043555 - 11 1 0.000142602 0.000136104 -0.000135982 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002223888 RMS 0.000815933 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001334428 RMS 0.000448155 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 24 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.44D-03 DEPred=-1.48D-03 R= 9.72D-01 - TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 2.7941D+00 8.9792D-01 - Trust test= 9.72D-01 RLast= 2.99D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00284 0.02010 0.02244 0.05412 0.05805 - Eigenvalues --- 0.06321 0.06653 0.10284 0.12225 0.15614 - Eigenvalues --- 0.16957 0.17805 0.18872 0.23080 0.28339 - Eigenvalues --- 0.30408 0.37855 0.39143 0.41932 0.44461 - Eigenvalues --- 0.44709 0.46799 0.48261 0.53096 0.57442 - Eigenvalues --- 1.092981000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.03564819D-05 EMin= 2.83971484D-03 - Quartic linear search produced a step of 0.05980. - Iteration 1 RMS(Cart)= 0.00395194 RMS(Int)= 0.00003628 - Iteration 2 RMS(Cart)= 0.00001492 RMS(Int)= 0.00003333 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003333 - Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000038 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85077 0.00028 -0.00005 0.00101 0.00096 2.85173 - R2 2.24734 -0.00078 0.00008 -0.00090 -0.00081 2.24653 - R3 2.51321 -0.00013 -0.00013 0.00017 0.00004 2.51325 - R4 2.89379 -0.00086 0.00037 -0.00221 -0.00184 2.89195 - R5 2.04483 0.00000 -0.00003 -0.00033 -0.00036 2.04446 - R6 2.05415 -0.00081 0.00002 -0.00188 -0.00186 2.05229 - R7 2.04956 0.00022 -0.00004 0.00055 0.00051 2.05007 - R8 2.04666 0.00075 -0.00015 0.00182 0.00167 2.04833 - R9 2.04586 -0.00018 0.00004 -0.00035 -0.00030 2.04555 - R10 1.79991 0.00018 -0.00002 0.00039 0.00037 1.80028 - A1 2.17587 0.00066 -0.00046 0.00261 0.00208 2.17795 - A2 1.97549 -0.00077 0.00056 -0.00292 -0.00243 1.97306 - A3 2.13181 0.00011 0.00013 0.00031 0.00037 2.13218 - A4 1.94857 -0.00026 -0.00030 0.00066 0.00029 1.94886 - A5 1.90703 0.00019 -0.00006 0.00343 0.00332 1.91034 - A6 1.86491 0.00009 0.00041 -0.00337 -0.00305 1.86186 - A7 1.93817 0.00067 0.00356 0.00098 0.00455 1.94272 - A8 1.92347 -0.00062 -0.00414 -0.00089 -0.00502 1.91844 - A9 1.87898 -0.00008 0.00053 -0.00101 -0.00040 1.87858 - A10 1.93617 0.00026 -0.00014 0.00293 0.00278 1.93895 - A11 1.92229 0.00002 -0.00003 0.00012 0.00009 1.92237 - A12 1.93246 -0.00006 -0.00007 -0.00085 -0.00092 1.93154 - A13 1.88701 -0.00020 0.00012 -0.00199 -0.00187 1.88514 - A14 1.88843 -0.00002 0.00011 0.00031 0.00042 1.88885 - A15 1.89623 -0.00001 0.00004 -0.00061 -0.00058 1.89566 - A16 1.88565 -0.00014 -0.00000 -0.00025 -0.00025 1.88540 - D1 0.86648 -0.00043 0.00521 0.00182 0.00702 0.87350 - D2 3.01728 0.00038 0.00944 0.00593 0.01536 3.03264 - D3 -1.23774 0.00043 0.01025 0.00468 0.01493 -1.22280 - D4 -2.26893 -0.00133 0.00000 0.00000 -0.00000 -2.26893 - D5 -0.11813 -0.00053 0.00424 0.00411 0.00835 -0.10978 - D6 1.91004 -0.00048 0.00505 0.00286 0.00792 1.91796 - D7 -3.12568 0.00032 0.00225 -0.00401 -0.00175 -3.12744 - D8 0.02192 -0.00056 -0.00277 -0.00579 -0.00857 0.01335 - D9 1.10761 0.00038 0.00175 -0.00026 0.00148 1.10909 - D10 -3.08703 0.00031 0.00178 -0.00078 0.00098 -3.08605 - D11 -0.98937 0.00027 0.00175 -0.00202 -0.00027 -0.98964 - D12 -1.02539 -0.00016 -0.00040 -0.00583 -0.00627 -1.03166 - D13 1.06315 -0.00023 -0.00037 -0.00636 -0.00676 1.05638 - D14 -3.12238 -0.00026 -0.00039 -0.00759 -0.00802 -3.13039 - D15 -3.10595 -0.00008 -0.00082 -0.00463 -0.00540 -3.11136 - D16 -1.01741 -0.00015 -0.00079 -0.00516 -0.00590 -1.02331 - D17 1.08025 -0.00019 -0.00081 -0.00639 -0.00715 1.07310 - Item Value Threshold Converged? - Maximum Force 0.000860 0.000450 NO - RMS Force 0.000328 0.000300 NO - Maximum Displacement 0.014611 0.001800 NO - RMS Displacement 0.003951 0.001200 NO - Predicted change in Energy=-1.491147D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.047467 0.448389 0.316807 - 2 6 0 -1.435719 0.178926 0.386435 - 3 6 0 -2.219677 1.084313 -0.566284 - 4 8 0 0.545705 1.524848 0.395984 - 5 8 0 0.770337 -0.656220 0.155321 - 6 1 0 -1.622234 -0.866221 0.178229 - 7 1 0 -1.739299 0.369442 1.411614 - 8 1 0 -1.952820 0.888239 -1.599360 - 9 1 0 -3.283779 0.909824 -0.456098 - 10 1 0 -2.016920 2.126668 -0.356278 - 11 1 0 1.689439 -0.406510 0.133630 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.509072 0.000000 - 3 C 2.514795 1.530356 0.000000 - 4 O 1.188812 2.395337 2.960975 0.000000 - 5 O 1.329955 2.370140 3.534169 2.205773 0.000000 - 6 H 2.129626 1.081883 2.171594 3.234902 2.401879 - 7 H 2.096989 1.086024 2.157286 2.754580 2.988063 - 8 H 2.804695 2.171151 1.084851 3.260260 3.588850 - 9 H 3.450725 2.158564 1.083928 3.971051 4.388870 - 10 H 2.744332 2.164051 1.082459 2.737725 3.971776 - 11 H 1.860237 3.189555 4.241889 2.259890 0.952667 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.749802 0.000000 - 8 H 2.519373 3.062793 0.000000 - 9 H 2.513452 2.483099 1.754698 0.000000 - 10 H 3.065757 2.508059 1.755866 1.759433 0.000000 - 11 H 3.343726 3.740533 4.236234 5.178167 4.515983 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.572650 -0.096411 0.091323 - 2 6 0 0.741619 0.558520 0.439261 - 3 6 0 1.908699 -0.080065 -0.317127 - 4 8 0 -0.770485 -1.268585 0.103304 - 5 8 0 -1.518835 0.777968 -0.238788 - 6 1 0 0.678692 1.620264 0.241247 - 7 1 0 0.879872 0.430950 1.508869 - 8 1 0 1.805155 0.062885 -1.387522 - 9 1 0 2.844945 0.370179 -0.007896 - 10 1 0 1.955202 -1.143513 -0.120576 - 11 1 0 -2.315315 0.291907 -0.430986 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.5542757 3.8488047 3.0470657 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7029463527 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.42D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999999 -0.001471 0.000150 0.000760 Ang= -0.19 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522885. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844843027 A.U. after 11 cycles - NFock= 11 Conv=0.52D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000025216 0.000638533 -0.000995651 - 2 6 -0.000057994 -0.000667085 -0.000490123 - 3 6 0.000383964 0.000495112 0.000782157 - 4 8 -0.000093176 -0.000147455 -0.000017693 - 5 8 0.000055183 -0.000198053 0.000848600 - 6 1 0.000013372 -0.000021898 -0.000007455 - 7 1 -0.000023477 -0.000003067 -0.000034341 - 8 1 -0.000027342 -0.000022141 -0.000064277 - 9 1 -0.000169157 -0.000031333 -0.000012536 - 10 1 -0.000040405 -0.000045157 -0.000010275 - 11 1 -0.000015754 0.000002544 0.000001593 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000995651 RMS 0.000344979 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000870393 RMS 0.000213469 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 24 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.54D-05 DEPred=-1.49D-05 R= 1.03D+00 - TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 2.7941D+00 9.8868D-02 - Trust test= 1.03D+00 RLast= 3.30D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00283 0.02142 0.02256 0.05428 0.05804 - Eigenvalues --- 0.06278 0.06655 0.10289 0.12148 0.15472 - Eigenvalues --- 0.16942 0.17819 0.18877 0.23236 0.28047 - Eigenvalues --- 0.30244 0.36789 0.39103 0.41528 0.43307 - Eigenvalues --- 0.44679 0.46818 0.48307 0.53306 0.57442 - Eigenvalues --- 1.086651000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-6.16552024D-07. - DidBck=F Rises=F RFO-DIIS coefs: 1.01000 -0.01000 - Iteration 1 RMS(Cart)= 0.00050717 RMS(Int)= 0.00000022 - Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000013 - Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000015 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85173 -0.00002 0.00001 0.00007 0.00008 2.85181 - R2 2.24653 -0.00017 -0.00001 -0.00019 -0.00020 2.24633 - R3 2.51325 0.00008 0.00000 0.00018 0.00018 2.51343 - R4 2.89195 -0.00027 -0.00002 -0.00070 -0.00071 2.89124 - R5 2.04446 0.00002 -0.00000 0.00003 0.00003 2.04449 - R6 2.05229 -0.00003 -0.00002 -0.00011 -0.00013 2.05216 - R7 2.05007 0.00006 0.00001 0.00012 0.00013 2.05020 - R8 2.04833 0.00017 0.00002 0.00044 0.00046 2.04878 - R9 2.04555 -0.00005 -0.00000 -0.00011 -0.00012 2.04543 - R10 1.80028 -0.00001 0.00000 -0.00003 -0.00002 1.80026 - A1 2.17795 0.00002 0.00002 0.00008 0.00010 2.17805 - A2 1.97306 -0.00010 -0.00002 -0.00026 -0.00028 1.97278 - A3 2.13218 0.00007 0.00000 0.00018 0.00018 2.13236 - A4 1.94886 -0.00015 0.00000 -0.00060 -0.00060 1.94826 - A5 1.91034 0.00001 0.00003 -0.00017 -0.00014 1.91021 - A6 1.86186 0.00008 -0.00003 0.00047 0.00044 1.86229 - A7 1.94272 0.00039 0.00005 0.00018 0.00023 1.94295 - A8 1.91844 -0.00033 -0.00005 0.00007 0.00002 1.91846 - A9 1.87858 -0.00002 -0.00000 0.00009 0.00008 1.87866 - A10 1.93895 0.00002 0.00003 0.00019 0.00022 1.93917 - A11 1.92237 0.00001 0.00000 0.00011 0.00011 1.92249 - A12 1.93154 0.00003 -0.00001 0.00029 0.00028 1.93182 - A13 1.88514 -0.00004 -0.00002 -0.00047 -0.00049 1.88465 - A14 1.88885 -0.00001 0.00000 0.00008 0.00009 1.88893 - A15 1.89566 -0.00002 -0.00001 -0.00024 -0.00024 1.89542 - A16 1.88540 -0.00001 -0.00000 0.00006 0.00005 1.88545 - D1 0.87350 -0.00037 0.00007 -0.00020 -0.00013 0.87336 - D2 3.03264 0.00004 0.00015 -0.00050 -0.00035 3.03229 - D3 -1.22280 0.00007 0.00015 -0.00023 -0.00008 -1.22289 - D4 -2.26893 -0.00087 -0.00000 0.00000 -0.00000 -2.26893 - D5 -0.10978 -0.00047 0.00008 -0.00030 -0.00022 -0.11000 - D6 1.91796 -0.00043 0.00008 -0.00003 0.00005 1.91801 - D7 -3.12744 0.00025 -0.00002 -0.00004 -0.00006 -3.12749 - D8 0.01335 -0.00024 -0.00009 0.00016 0.00007 0.01342 - D9 1.10909 0.00015 0.00001 -0.00048 -0.00047 1.10862 - D10 -3.08605 0.00012 0.00001 -0.00087 -0.00086 -3.08691 - D11 -0.98964 0.00012 -0.00000 -0.00091 -0.00091 -0.99055 - D12 -1.03166 -0.00004 -0.00006 0.00003 -0.00003 -1.03169 - D13 1.05638 -0.00007 -0.00007 -0.00036 -0.00042 1.05596 - D14 -3.13039 -0.00007 -0.00008 -0.00039 -0.00047 -3.13086 - D15 -3.11136 -0.00006 -0.00005 -0.00023 -0.00029 -3.11164 - D16 -1.02331 -0.00008 -0.00006 -0.00062 -0.00068 -1.02399 - D17 1.07310 -0.00008 -0.00007 -0.00066 -0.00073 1.07237 - Item Value Threshold Converged? - Maximum Force 0.000273 0.000450 YES - RMS Force 0.000070 0.000300 YES - Maximum Displacement 0.001554 0.001800 YES - RMS Displacement 0.000507 0.001200 YES - Predicted change in Energy=-3.095549D-07 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5091 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1888 -DE/DX = -0.0002 ! - ! R3 R(1,5) 1.33 -DE/DX = 0.0001 ! - ! R4 R(2,3) 1.5304 -DE/DX = -0.0003 ! - ! R5 R(2,6) 1.0819 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.086 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.0849 -DE/DX = 0.0001 ! - ! R8 R(3,9) 1.0839 -DE/DX = 0.0002 ! - ! R9 R(3,10) 1.0825 -DE/DX = -0.0001 ! - ! R10 R(5,11) 0.9527 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 124.7872 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 113.048 -DE/DX = -0.0001 ! - ! A3 A(4,1,5) 122.1648 -DE/DX = 0.0001 ! - ! A4 A(1,2,3) 111.6614 -DE/DX = -0.0001 ! - ! A5 A(1,2,6) 109.4547 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 106.6765 -DE/DX = 0.0001 ! - ! A7 A(3,2,6) 111.3096 -DE/DX = 0.0004 ! - ! A8 A(3,2,7) 109.9187 -DE/DX = -0.0003 ! - ! A9 A(6,2,7) 107.6345 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.0938 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.1439 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 110.6689 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.0106 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.2229 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.6132 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.0255 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 50.0476 -DE/DX = -0.0004 ! - ! D2 D(4,1,2,6) 173.7575 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) -70.0614 -DE/DX = 0.0001 ! - ! D4 D(5,1,2,3) -129.9999 -DE/DX = -0.0009 ! - ! D5 D(5,1,2,6) -6.29 -DE/DX = -0.0005 ! - ! D6 D(5,1,2,7) 109.8911 -DE/DX = -0.0004 ! - ! D7 D(2,1,5,11) -179.189 -DE/DX = 0.0002 ! - ! D8 D(4,1,5,11) 0.7649 -DE/DX = -0.0002 ! - ! D9 D(1,2,3,8) 63.5462 -DE/DX = 0.0001 ! - ! D10 D(1,2,3,9) -176.8176 -DE/DX = 0.0001 ! - ! D11 D(1,2,3,10) -56.7023 -DE/DX = 0.0001 ! - ! D12 D(6,2,3,8) -59.1098 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 60.5264 -DE/DX = -0.0001 ! - ! D14 D(6,2,3,10) -179.3583 -DE/DX = -0.0001 ! - ! D15 D(7,2,3,8) -178.2675 -DE/DX = -0.0001 ! - ! D16 D(7,2,3,9) -58.6314 -DE/DX = -0.0001 ! - ! D17 D(7,2,3,10) 61.4839 -DE/DX = -0.0001 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02785767 RMS(Int)= 0.02006426 - Iteration 2 RMS(Cart)= 0.00075435 RMS(Int)= 0.02005868 - Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.02005868 - Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.02005868 - Iteration 1 RMS(Cart)= 0.01594048 RMS(Int)= 0.01139213 - Iteration 2 RMS(Cart)= 0.00909982 RMS(Int)= 0.01271138 - Iteration 3 RMS(Cart)= 0.00518297 RMS(Int)= 0.01442259 - Iteration 4 RMS(Cart)= 0.00294831 RMS(Int)= 0.01560568 - Iteration 5 RMS(Cart)= 0.00167594 RMS(Int)= 0.01632994 - Iteration 6 RMS(Cart)= 0.00095229 RMS(Int)= 0.01675577 - Iteration 7 RMS(Cart)= 0.00054098 RMS(Int)= 0.01700189 - Iteration 8 RMS(Cart)= 0.00030728 RMS(Int)= 0.01714299 - Iteration 9 RMS(Cart)= 0.00017453 RMS(Int)= 0.01722353 - Iteration 10 RMS(Cart)= 0.00009912 RMS(Int)= 0.01726940 - Iteration 11 RMS(Cart)= 0.00005629 RMS(Int)= 0.01729550 - Iteration 12 RMS(Cart)= 0.00003197 RMS(Int)= 0.01731033 - Iteration 13 RMS(Cart)= 0.00001816 RMS(Int)= 0.01731876 - Iteration 14 RMS(Cart)= 0.00001031 RMS(Int)= 0.01732355 - Iteration 15 RMS(Cart)= 0.00000586 RMS(Int)= 0.01732627 - Iteration 16 RMS(Cart)= 0.00000333 RMS(Int)= 0.01732781 - Iteration 17 RMS(Cart)= 0.00000189 RMS(Int)= 0.01732869 - Iteration 18 RMS(Cart)= 0.00000107 RMS(Int)= 0.01732919 - Iteration 19 RMS(Cart)= 0.00000061 RMS(Int)= 0.01732947 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.041270 0.455142 0.379558 - 2 6 0 -1.445751 0.204269 0.437073 - 3 6 0 -2.199022 1.067707 -0.577058 - 4 8 0 0.553820 1.522939 0.480522 - 5 8 0 0.739934 -0.636524 0.077922 - 6 1 0 -1.649352 -0.830832 0.196769 - 7 1 0 -1.748690 0.369229 1.466817 - 8 1 0 -1.893246 0.835058 -1.591804 - 9 1 0 -3.265748 0.889826 -0.499803 - 10 1 0 -2.010604 2.118677 -0.399126 - 11 1 0 1.659890 -0.393790 0.029132 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.509131 0.000000 - 3 C 2.511823 1.530165 0.000000 - 4 O 1.188736 2.395634 2.983932 0.000000 - 5 O 1.330732 2.369206 3.459893 2.204542 0.000000 - 6 H 2.131981 1.081958 2.122591 3.236468 2.400118 - 7 H 2.096061 1.085982 2.206376 2.757785 3.022221 - 8 H 2.788002 2.171287 1.085050 3.279611 3.447778 - 9 H 3.449434 2.158730 1.084212 3.993867 4.325390 - 10 H 2.753885 2.164081 1.082450 2.775780 3.922265 - 11 H 1.861025 3.188902 4.170688 2.258538 0.952690 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.750153 0.000000 - 8 H 2.456352 3.097265 0.000000 - 9 H 2.461425 2.537731 1.754773 0.000000 - 10 H 3.030709 2.571169 1.756113 1.759431 0.000000 - 11 H 3.342184 3.777242 4.094176 5.117553 4.468604 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.580308 -0.097522 0.134663 - 2 6 0 0.758161 0.488436 0.512328 - 3 6 0 1.882320 -0.075080 -0.359520 - 4 8 0 -0.820771 -1.260350 0.078985 - 5 8 0 -1.457344 0.823300 -0.257441 - 6 1 0 0.740109 1.560294 0.365946 - 7 1 0 0.889568 0.303056 1.574272 - 8 1 0 1.728516 0.173719 -1.404401 - 9 1 0 2.836105 0.339861 -0.053524 - 10 1 0 1.930681 -1.152871 -0.271607 - 11 1 0 -2.261102 0.377343 -0.507871 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.2782995 3.8835140 3.1084030 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.8470747720 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.53D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999679 -0.022489 -0.000721 0.011638 Ang= -2.90 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522883. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843121121 A.U. after 12 cycles - NFock= 12 Conv=0.39D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000758876 0.002364530 -0.017791395 - 2 6 0.001351184 -0.009783123 -0.001865623 - 3 6 -0.000178550 0.007407432 0.006010410 - 4 8 0.000027701 -0.000579629 0.006526713 - 5 8 0.000785295 -0.001172417 0.005494488 - 6 1 0.003439631 -0.002386724 0.004424970 - 7 1 -0.004708294 0.004223612 -0.002824109 - 8 1 0.000740124 -0.000851797 0.000914875 - 9 1 0.000108711 -0.000096206 0.000140932 - 10 1 -0.000769316 0.000792000 -0.000861457 - 11 1 -0.000037610 0.000082322 -0.000169804 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.017791395 RMS 0.004536380 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007639080 RMS 0.002633609 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 25 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00283 0.02134 0.02258 0.05401 0.05830 - Eigenvalues --- 0.06274 0.06657 0.10280 0.12177 0.15472 - Eigenvalues --- 0.16942 0.17805 0.18901 0.23234 0.28005 - Eigenvalues --- 0.30226 0.36759 0.39099 0.41515 0.43302 - Eigenvalues --- 0.44678 0.46811 0.48294 0.53301 0.57442 - Eigenvalues --- 1.086651000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.64031408D-03 EMin= 2.83180981D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03536122 RMS(Int)= 0.00139863 - Iteration 2 RMS(Cart)= 0.00126395 RMS(Int)= 0.00046733 - Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00046733 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046733 - Iteration 1 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000285 - Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000318 - Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000361 - Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000391 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85184 0.00036 0.00000 0.00004 0.00004 2.85188 - R2 2.24639 0.00005 0.00000 -0.00063 -0.00063 2.24576 - R3 2.51472 0.00008 0.00000 -0.00064 -0.00064 2.51408 - R4 2.89159 0.00003 0.00000 -0.00010 -0.00010 2.89149 - R5 2.04460 0.00065 0.00000 0.00018 0.00018 2.04478 - R6 2.05221 -0.00072 0.00000 -0.00219 -0.00219 2.05002 - R7 2.05045 -0.00046 0.00000 0.00038 0.00038 2.05082 - R8 2.04886 -0.00008 0.00000 0.00171 0.00171 2.05057 - R9 2.04553 0.00049 0.00000 -0.00026 -0.00026 2.04527 - R10 1.80032 -0.00001 0.00000 -0.00033 -0.00033 1.79999 - A1 2.17845 -0.00097 0.00000 -0.00366 -0.00464 2.17381 - A2 1.97099 0.00115 0.00000 0.00593 0.00495 1.97594 - A3 2.12912 0.00038 0.00000 0.00508 0.00411 2.13323 - A4 1.94551 -0.00197 0.00000 -0.00923 -0.01007 1.93544 - A5 1.91346 -0.00286 0.00000 -0.00061 -0.00109 1.91237 - A6 1.86059 0.00492 0.00000 0.01010 0.00868 1.86927 - A7 1.87549 0.00752 0.00000 0.05933 0.05973 1.93522 - A8 1.98821 -0.00730 0.00000 -0.06671 -0.06662 1.92159 - A9 1.87908 -0.00042 0.00000 0.00811 0.00911 1.88820 - A10 1.93917 -0.00235 0.00000 -0.00022 -0.00022 1.93895 - A11 1.92254 -0.00027 0.00000 0.00008 0.00008 1.92263 - A12 1.93182 0.00236 0.00000 0.00106 0.00106 1.93288 - A13 1.88465 0.00086 0.00000 -0.00219 -0.00219 1.88246 - A14 1.88899 0.00006 0.00000 0.00256 0.00256 1.89155 - A15 1.89530 -0.00066 0.00000 -0.00137 -0.00137 1.89393 - A16 1.88554 -0.00009 0.00000 0.00001 0.00001 1.88555 - D1 0.94537 -0.00141 0.00000 0.08110 0.08099 1.02636 - D2 3.01976 0.00485 0.00000 0.14867 0.14853 -3.11490 - D3 -1.23419 0.00558 0.00000 0.16341 0.16351 -1.07068 - D4 -2.09440 -0.00764 0.00000 0.00000 -0.00000 -2.09440 - D5 -0.02001 -0.00138 0.00000 0.06756 0.06754 0.04753 - D6 2.00922 -0.00065 0.00000 0.08230 0.08253 2.09175 - D7 3.10607 0.00281 0.00000 0.02982 0.03000 3.13607 - D8 0.06303 -0.00313 0.00000 -0.04809 -0.04827 0.01477 - D9 1.07964 0.00035 0.00000 0.02276 0.02248 1.10211 - D10 -3.11587 -0.00026 0.00000 0.01995 0.01966 -3.09621 - D11 -1.01961 0.00026 0.00000 0.01897 0.01869 -1.00093 - D12 -1.01726 0.00024 0.00000 -0.00883 -0.00925 -1.02652 - D13 1.07041 -0.00037 0.00000 -0.01165 -0.01207 1.05834 - D14 -3.11651 0.00015 0.00000 -0.01262 -0.01304 -3.12956 - D15 -3.09720 0.00006 0.00000 -0.01899 -0.01828 -3.11548 - D16 -1.00952 -0.00055 0.00000 -0.02181 -0.02110 -1.03062 - D17 1.08674 -0.00003 0.00000 -0.02278 -0.02207 1.06466 - Item Value Threshold Converged? - Maximum Force 0.005102 0.000450 NO - RMS Force 0.001971 0.000300 NO - Maximum Displacement 0.127737 0.001800 NO - RMS Displacement 0.035304 0.001200 NO - Predicted change in Energy=-1.428883D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.039091 0.449758 0.360428 - 2 6 0 -1.445980 0.189081 0.424838 - 3 6 0 -2.197803 1.064982 -0.579550 - 4 8 0 0.546398 1.507924 0.548117 - 5 8 0 0.747812 -0.630444 0.042899 - 6 1 0 -1.638142 -0.859860 0.241439 - 7 1 0 -1.766979 0.420547 1.434902 - 8 1 0 -1.907741 0.828219 -1.598163 - 9 1 0 -3.266919 0.901540 -0.491495 - 10 1 0 -1.994564 2.113063 -0.401735 - 11 1 0 1.667326 -0.383108 0.018320 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.509151 0.000000 - 3 C 2.503148 1.530109 0.000000 - 4 O 1.188404 2.392512 2.999745 0.000000 - 5 O 1.330393 2.372808 3.455221 2.206452 0.000000 - 6 H 2.131282 1.082052 2.166162 3.236150 2.405166 - 7 H 2.101721 1.084825 2.158453 2.705640 3.060461 - 8 H 2.787376 2.171233 1.085249 3.330363 3.445685 - 9 H 3.443774 2.159417 1.085115 3.998735 4.330198 - 10 H 2.735549 2.164688 1.082311 2.779371 3.904504 - 11 H 1.860606 3.191447 4.170568 2.261232 0.952516 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.755105 0.000000 - 8 H 2.511261 3.063575 0.000000 - 9 H 2.508513 2.488409 1.754267 0.000000 - 10 H 3.062512 2.507915 1.757784 1.759184 0.000000 - 11 H 3.347117 3.800923 4.106269 5.124159 4.451602 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.574833 -0.098883 0.109735 - 2 6 0 0.759862 0.468843 0.526641 - 3 6 0 1.881972 -0.061522 -0.368241 - 4 8 0 -0.832740 -1.258435 0.074708 - 5 8 0 -1.452933 0.834314 -0.248077 - 6 1 0 0.719763 1.549695 0.495188 - 7 1 0 0.928245 0.166056 1.554655 - 8 1 0 1.743322 0.254433 -1.397180 - 9 1 0 2.840798 0.317641 -0.030065 - 10 1 0 1.912404 -1.143146 -0.344571 - 11 1 0 -2.261149 0.397662 -0.499886 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.2699198 3.8757502 3.1087339 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.8277868303 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.49D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999895 -0.014398 -0.000387 0.001644 Ang= -1.66 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522897. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844537843 A.U. after 11 cycles - NFock= 11 Conv=0.49D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000562248 0.000142673 -0.001732290 - 2 6 0.001039302 -0.001815671 -0.000578003 - 3 6 -0.001725043 0.000619874 -0.000044397 - 4 8 0.000616531 0.000306354 0.000699561 - 5 8 -0.000285324 -0.000082161 0.001150466 - 6 1 0.000023812 0.000043984 0.000497969 - 7 1 -0.000088437 0.000268505 -0.000101285 - 8 1 0.000101862 0.000120996 0.000162732 - 9 1 0.000619969 0.000108107 0.000008164 - 10 1 0.000116763 0.000199207 0.000026779 - 11 1 0.000142815 0.000088133 -0.000089695 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001815671 RMS 0.000666601 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001090478 RMS 0.000382277 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 25 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.42D-03 DEPred=-1.43D-03 R= 9.91D-01 - TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 2.7941D+00 8.5497D-01 - Trust test= 9.91D-01 RLast= 2.85D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00283 0.02156 0.02248 0.05454 0.05810 - Eigenvalues --- 0.06267 0.06654 0.10232 0.12092 0.15463 - Eigenvalues --- 0.16951 0.17853 0.18860 0.23494 0.28054 - Eigenvalues --- 0.30241 0.36827 0.39107 0.41532 0.43307 - Eigenvalues --- 0.44679 0.46814 0.48303 0.53345 0.57445 - Eigenvalues --- 1.086761000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.91444176D-05 EMin= 2.83104371D-03 - Quartic linear search produced a step of 0.07528. - Iteration 1 RMS(Cart)= 0.00483569 RMS(Int)= 0.00004324 - Iteration 2 RMS(Cart)= 0.00001906 RMS(Int)= 0.00003876 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003876 - Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000083 - Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000092 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85188 -0.00001 0.00000 -0.00061 -0.00061 2.85127 - R2 2.24576 0.00065 -0.00005 0.00055 0.00050 2.24626 - R3 2.51408 -0.00033 -0.00005 -0.00040 -0.00045 2.51363 - R4 2.89149 0.00093 -0.00001 0.00250 0.00250 2.89398 - R5 2.04478 -0.00013 0.00001 -0.00051 -0.00050 2.04428 - R6 2.05002 -0.00001 -0.00016 0.00026 0.00009 2.05011 - R7 2.05082 -0.00015 0.00003 -0.00029 -0.00027 2.05056 - R8 2.05057 -0.00063 0.00013 -0.00170 -0.00157 2.04900 - R9 2.04527 0.00022 -0.00002 0.00043 0.00041 2.04568 - R10 1.79999 0.00016 -0.00002 0.00036 0.00033 1.80033 - A1 2.17381 0.00051 -0.00035 0.00226 0.00183 2.17564 - A2 1.97594 -0.00030 0.00037 -0.00160 -0.00132 1.97463 - A3 2.13323 -0.00019 0.00031 -0.00060 -0.00038 2.13286 - A4 1.93544 0.00067 -0.00076 0.00438 0.00354 1.93898 - A5 1.91237 -0.00025 -0.00008 0.00182 0.00168 1.91405 - A6 1.86927 -0.00017 0.00065 -0.00385 -0.00330 1.86596 - A7 1.93522 0.00041 0.00450 -0.00021 0.00430 1.93952 - A8 1.92159 -0.00073 -0.00501 -0.00081 -0.00581 1.91578 - A9 1.88820 0.00003 0.00069 -0.00158 -0.00081 1.88739 - A10 1.93895 -0.00004 -0.00002 0.00080 0.00078 1.93973 - A11 1.92263 0.00000 0.00001 -0.00022 -0.00022 1.92241 - A12 1.93288 -0.00007 0.00008 -0.00204 -0.00196 1.93092 - A13 1.88246 0.00009 -0.00016 0.00143 0.00127 1.88373 - A14 1.89155 -0.00002 0.00019 -0.00064 -0.00045 1.89110 - A15 1.89393 0.00004 -0.00010 0.00076 0.00065 1.89458 - A16 1.88555 -0.00005 0.00000 -0.00032 -0.00032 1.88523 - D1 1.02636 -0.00022 0.00610 0.00328 0.00936 1.03572 - D2 -3.11490 0.00058 0.01118 0.00718 0.01835 -3.09655 - D3 -1.07068 0.00038 0.01231 0.00412 0.01644 -1.05424 - D4 -2.09440 -0.00109 -0.00000 0.00000 0.00000 -2.09440 - D5 0.04753 -0.00029 0.00508 0.00390 0.00899 0.05652 - D6 2.09175 -0.00049 0.00621 0.00085 0.00708 2.09882 - D7 3.13607 0.00035 0.00226 -0.00142 0.00085 3.13692 - D8 0.01477 -0.00051 -0.00363 -0.00465 -0.00829 0.00648 - D9 1.10211 0.00015 0.00169 -0.00314 -0.00146 1.10065 - D10 -3.09621 0.00024 0.00148 -0.00098 0.00048 -3.09573 - D11 -1.00093 0.00025 0.00141 -0.00149 -0.00010 -1.00103 - D12 -1.02652 -0.00027 -0.00070 -0.00832 -0.00906 -1.03557 - D13 1.05834 -0.00018 -0.00091 -0.00616 -0.00711 1.05123 - D14 -3.12956 -0.00017 -0.00098 -0.00667 -0.00769 -3.13725 - D15 -3.11548 -0.00010 -0.00138 -0.00570 -0.00702 -3.12250 - D16 -1.03062 -0.00001 -0.00159 -0.00354 -0.00508 -1.03570 - D17 1.06466 -0.00000 -0.00166 -0.00405 -0.00566 1.05901 - Item Value Threshold Converged? - Maximum Force 0.000935 0.000450 NO - RMS Force 0.000290 0.000300 YES - Maximum Displacement 0.017547 0.001800 NO - RMS Displacement 0.004834 0.001200 NO - Predicted change in Energy=-1.675700D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.040453 0.449732 0.359326 - 2 6 0 -1.444350 0.188952 0.421887 - 3 6 0 -2.200532 1.064572 -0.581486 - 4 8 0 0.550303 1.505075 0.557403 - 5 8 0 0.747958 -0.630798 0.041190 - 6 1 0 -1.637330 -0.860894 0.246250 - 7 1 0 -1.764350 0.427023 1.430783 - 8 1 0 -1.910904 0.831042 -1.600818 - 9 1 0 -3.268273 0.898699 -0.491532 - 10 1 0 -1.998430 2.112702 -0.401358 - 11 1 0 1.667954 -0.384404 0.018355 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508827 0.000000 - 3 C 2.507024 1.531430 0.000000 - 4 O 1.188668 2.393571 3.009685 0.000000 - 5 O 1.330157 2.371315 3.457687 2.206240 0.000000 - 6 H 2.132014 1.081788 2.170198 3.237339 2.405118 - 7 H 2.099012 1.084873 2.155447 2.698632 3.059681 - 8 H 2.792017 2.172852 1.085108 3.342122 3.450031 - 9 H 3.445751 2.159808 1.084286 4.006180 4.330504 - 10 H 2.738824 2.164613 1.082528 2.790067 3.907082 - 11 H 1.860324 3.190300 4.174270 2.260497 0.952693 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.754418 0.000000 - 8 H 2.519751 3.061914 0.000000 - 9 H 2.510072 2.485871 1.754293 0.000000 - 10 H 3.064647 2.500610 1.757561 1.759101 0.000000 - 11 H 3.347220 3.799222 4.111844 5.125688 4.455791 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.575224 -0.099380 0.106430 - 2 6 0 0.759701 0.464010 0.527294 - 3 6 0 1.886227 -0.060390 -0.367816 - 4 8 0 -0.839663 -1.257767 0.072651 - 5 8 0 -1.450463 0.838116 -0.246237 - 6 1 0 0.720072 1.544953 0.511228 - 7 1 0 0.927202 0.147349 1.551315 - 8 1 0 1.750712 0.260097 -1.395621 - 9 1 0 2.842806 0.316901 -0.023889 - 10 1 0 1.915903 -1.142352 -0.349262 - 11 1 0 -2.259915 0.404819 -0.500532 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.2719921 3.8671598 3.1027613 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7641702257 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.48D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999997 -0.002154 0.000417 0.000890 Ang= -0.27 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522869. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844555264 A.U. after 11 cycles - NFock= 11 Conv=0.55D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000167257 0.000072270 -0.000651220 - 2 6 0.000205542 -0.000503456 -0.000195209 - 3 6 -0.000349759 0.000251069 0.000142702 - 4 8 0.000066054 0.000084337 0.000042524 - 5 8 0.000104594 -0.000044759 0.000537649 - 6 1 0.000024719 0.000023367 0.000006974 - 7 1 -0.000026985 -0.000010036 0.000038251 - 8 1 0.000021777 0.000035692 0.000047867 - 9 1 0.000109713 0.000029862 0.000031023 - 10 1 0.000025132 0.000092765 -0.000012290 - 11 1 -0.000013531 -0.000031112 0.000011728 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000651220 RMS 0.000201828 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000549317 RMS 0.000138041 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 25 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.74D-05 DEPred=-1.68D-05 R= 1.04D+00 - TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 2.7941D+00 1.0806D-01 - Trust test= 1.04D+00 RLast= 3.60D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00286 0.02160 0.02299 0.05406 0.05794 - Eigenvalues --- 0.06241 0.06662 0.10247 0.12099 0.15389 - Eigenvalues --- 0.16895 0.17825 0.18828 0.23242 0.28187 - Eigenvalues --- 0.30242 0.36262 0.39094 0.41221 0.42861 - Eigenvalues --- 0.44679 0.46818 0.48299 0.53265 0.57438 - Eigenvalues --- 1.084201000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-5.00318770D-07. - DidBck=F Rises=F RFO-DIIS coefs: 0.98560 0.01440 - Iteration 1 RMS(Cart)= 0.00080998 RMS(Int)= 0.00000043 - Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000010 - Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000029 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85127 0.00001 0.00001 -0.00010 -0.00009 2.85118 - R2 2.24626 0.00011 -0.00001 0.00013 0.00012 2.24638 - R3 2.51363 -0.00002 0.00001 -0.00008 -0.00007 2.51356 - R4 2.89398 0.00019 -0.00004 0.00054 0.00050 2.89449 - R5 2.04428 -0.00003 0.00001 -0.00004 -0.00004 2.04425 - R6 2.05011 0.00004 -0.00000 0.00014 0.00014 2.05025 - R7 2.05056 -0.00005 0.00000 -0.00010 -0.00010 2.05046 - R8 2.04900 -0.00011 0.00002 -0.00035 -0.00033 2.04867 - R9 2.04568 0.00009 -0.00001 0.00024 0.00023 2.04591 - R10 1.80033 -0.00002 -0.00000 -0.00003 -0.00004 1.80029 - A1 2.17564 -0.00002 -0.00003 -0.00001 -0.00004 2.17561 - A2 1.97463 0.00007 0.00002 0.00016 0.00018 1.97480 - A3 2.13286 -0.00005 0.00001 -0.00014 -0.00013 2.13272 - A4 1.93898 0.00014 -0.00005 0.00071 0.00066 1.93964 - A5 1.91405 -0.00007 -0.00002 -0.00017 -0.00019 1.91386 - A6 1.86596 -0.00003 0.00005 -0.00007 -0.00003 1.86594 - A7 1.93952 0.00018 -0.00006 -0.00008 -0.00014 1.93937 - A8 1.91578 -0.00025 0.00008 -0.00021 -0.00013 1.91565 - A9 1.88739 0.00001 0.00001 -0.00020 -0.00019 1.88720 - A10 1.93973 -0.00001 -0.00001 -0.00004 -0.00005 1.93969 - A11 1.92241 -0.00002 0.00000 -0.00020 -0.00020 1.92221 - A12 1.93092 0.00002 0.00003 -0.00004 -0.00001 1.93091 - A13 1.88373 0.00004 -0.00002 0.00050 0.00048 1.88421 - A14 1.89110 -0.00002 0.00001 -0.00026 -0.00026 1.89084 - A15 1.89458 -0.00000 -0.00001 0.00006 0.00005 1.89463 - A16 1.88523 0.00004 0.00000 0.00014 0.00015 1.88538 - D1 1.03572 -0.00020 -0.00013 0.00080 0.00067 1.03639 - D2 -3.09655 0.00007 -0.00026 0.00107 0.00080 -3.09574 - D3 -1.05424 0.00003 -0.00024 0.00070 0.00046 -1.05377 - D4 -2.09440 -0.00055 -0.00000 0.00000 0.00000 -2.09440 - D5 0.05652 -0.00028 -0.00013 0.00026 0.00013 0.05665 - D6 2.09882 -0.00031 -0.00010 -0.00010 -0.00020 2.09862 - D7 3.13692 0.00018 -0.00001 0.00094 0.00092 3.13784 - D8 0.00648 -0.00015 0.00012 0.00015 0.00027 0.00675 - D9 1.10065 0.00007 0.00002 0.00087 0.00090 1.10155 - D10 -3.09573 0.00009 -0.00001 0.00134 0.00133 -3.09439 - D11 -1.00103 0.00009 0.00000 0.00126 0.00126 -0.99977 - D12 -1.03557 -0.00007 0.00013 0.00065 0.00078 -1.03480 - D13 1.05123 -0.00004 0.00010 0.00111 0.00122 1.05245 - D14 -3.13725 -0.00005 0.00011 0.00103 0.00114 -3.13611 - D15 -3.12250 -0.00003 0.00010 0.00109 0.00119 -3.12131 - D16 -1.03570 -0.00001 0.00007 0.00155 0.00163 -1.03407 - D17 1.05901 -0.00001 0.00008 0.00147 0.00155 1.06056 - Item Value Threshold Converged? - Maximum Force 0.000192 0.000450 YES - RMS Force 0.000054 0.000300 YES - Maximum Displacement 0.002584 0.001800 NO - RMS Displacement 0.000810 0.001200 YES - Predicted change in Energy=-2.487611D-07 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.040666 0.449675 0.359252 - 2 6 0 -1.444122 0.189025 0.421493 - 3 6 0 -2.201050 1.064638 -0.581728 - 4 8 0 0.550613 1.504866 0.558271 - 5 8 0 0.748310 -0.630702 0.041067 - 6 1 0 -1.636949 -0.860811 0.245743 - 7 1 0 -1.764242 0.426759 1.430510 - 8 1 0 -1.912271 0.830693 -1.601151 - 9 1 0 -3.268571 0.899233 -0.490418 - 10 1 0 -1.998261 2.112882 -0.402301 - 11 1 0 1.668377 -0.384558 0.019261 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508777 0.000000 - 3 C 2.507771 1.531696 0.000000 - 4 O 1.188731 2.393557 3.010822 0.000000 - 5 O 1.330119 2.371378 3.458436 2.206181 0.000000 - 6 H 2.131818 1.081769 2.170316 3.237210 2.405058 - 7 H 2.099002 1.084947 2.155643 2.698457 3.059689 - 8 H 2.793263 2.173014 1.085056 3.344161 3.451267 - 9 H 3.446025 2.159766 1.084111 4.006583 4.331109 - 10 H 2.739242 2.164933 1.082651 2.790904 3.907363 - 11 H 1.860372 3.190366 4.175383 2.260498 0.952672 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.754341 0.000000 - 8 H 2.519524 3.062033 0.000000 - 9 H 2.510354 2.485197 1.754416 0.000000 - 10 H 3.064858 2.501395 1.757454 1.759089 0.000000 - 11 H 3.347131 3.799043 4.113832 5.126533 4.456362 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.575341 -0.099353 0.106138 - 2 6 0 0.759647 0.463553 0.527267 - 3 6 0 1.886949 -0.060226 -0.367684 - 4 8 0 -0.840200 -1.257714 0.072465 - 5 8 0 -1.450517 0.838289 -0.246157 - 6 1 0 0.720004 1.544484 0.511756 - 7 1 0 0.926954 0.146537 1.551288 - 8 1 0 1.752360 0.261543 -1.395155 - 9 1 0 2.843150 0.316036 -0.022136 - 10 1 0 1.916027 -1.142353 -0.350677 - 11 1 0 -2.260295 0.405303 -0.499862 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.2733416 3.8655163 3.1017054 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.7519135705 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.48D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 1.000000 -0.000184 0.000059 0.000051 Ang= -0.02 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522869. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844555543 A.U. after 9 cycles - NFock= 9 Conv=0.54D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000073761 0.000244914 -0.000574626 - 2 6 0.000076157 -0.000482770 -0.000234507 - 3 6 -0.000068261 0.000311449 0.000279744 - 4 8 0.000005692 0.000012621 -0.000001832 - 5 8 0.000052167 -0.000109256 0.000520565 - 6 1 0.000005594 0.000006995 -0.000004704 - 7 1 0.000008390 -0.000004692 -0.000009675 - 8 1 -0.000000757 0.000004904 0.000014751 - 9 1 -0.000000793 0.000006213 0.000005833 - 10 1 -0.000000012 0.000012735 0.000002046 - 11 1 -0.000004415 -0.000003111 0.000002405 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000574626 RMS 0.000187167 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000535121 RMS 0.000124478 - Search for a local minimum. - Step number 4 out of a maximum of 53 on scan point 25 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - DE= -2.80D-07 DEPred=-2.49D-07 R= 1.12D+00 - Trust test= 1.12D+00 RLast= 4.21D-03 DXMaxT set to 1.66D+00 - ITU= 0 1 1 0 - Eigenvalues --- 0.00281 0.02178 0.02288 0.05385 0.05823 - Eigenvalues --- 0.06221 0.06642 0.10263 0.12104 0.15324 - Eigenvalues --- 0.16641 0.17725 0.18805 0.22704 0.27789 - Eigenvalues --- 0.30262 0.35326 0.39181 0.40783 0.42444 - Eigenvalues --- 0.44611 0.46833 0.48172 0.53261 0.57430 - Eigenvalues --- 1.082851000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 - RFO step: Lambda=-1.20274893D-08. - DidBck=F Rises=F RFO-DIIS coefs: 1.16830 -0.17771 0.00941 - Iteration 1 RMS(Cart)= 0.00016184 RMS(Int)= 0.00000009 - Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 - Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000018 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85118 0.00001 -0.00001 0.00002 0.00001 2.85118 - R2 2.24638 0.00001 0.00002 0.00001 0.00002 2.24640 - R3 2.51356 -0.00001 -0.00001 -0.00002 -0.00002 2.51354 - R4 2.89449 0.00003 0.00006 0.00001 0.00007 2.89456 - R5 2.04425 -0.00001 -0.00000 -0.00001 -0.00001 2.04424 - R6 2.05025 -0.00001 0.00002 -0.00005 -0.00003 2.05023 - R7 2.05046 -0.00002 -0.00001 -0.00002 -0.00004 2.05042 - R8 2.04867 0.00000 -0.00004 0.00002 -0.00002 2.04866 - R9 2.04591 0.00001 0.00004 0.00000 0.00004 2.04595 - R10 1.80029 -0.00001 -0.00001 0.00000 -0.00001 1.80028 - A1 2.17561 -0.00001 -0.00002 0.00000 -0.00002 2.17559 - A2 1.97480 0.00002 0.00004 0.00000 0.00004 1.97485 - A3 2.13272 -0.00001 -0.00002 -0.00000 -0.00002 2.13270 - A4 1.93964 0.00004 0.00008 0.00008 0.00016 1.93980 - A5 1.91386 -0.00002 -0.00005 -0.00002 -0.00007 1.91379 - A6 1.86594 -0.00001 0.00003 -0.00007 -0.00004 1.86590 - A7 1.93937 0.00020 -0.00006 -0.00001 -0.00007 1.93930 - A8 1.91565 -0.00022 0.00003 -0.00001 0.00002 1.91568 - A9 1.88720 0.00001 -0.00002 0.00003 0.00000 1.88721 - A10 1.93969 -0.00000 -0.00002 0.00001 -0.00001 1.93968 - A11 1.92221 0.00000 -0.00003 0.00000 -0.00003 1.92218 - A12 1.93091 0.00000 0.00002 -0.00001 0.00000 1.93092 - A13 1.88421 0.00000 0.00007 0.00001 0.00008 1.88429 - A14 1.89084 -0.00000 -0.00004 0.00003 -0.00001 1.89083 - A15 1.89463 -0.00000 0.00000 -0.00004 -0.00004 1.89460 - A16 1.88538 0.00000 0.00003 -0.00003 -0.00000 1.88538 - D1 1.03639 -0.00022 0.00002 -0.00004 -0.00001 1.03638 - D2 -3.09574 0.00004 -0.00004 -0.00001 -0.00005 -3.09579 - D3 -1.05377 0.00003 -0.00008 -0.00003 -0.00011 -1.05388 - D4 -2.09440 -0.00054 0.00000 0.00000 0.00000 -2.09440 - D5 0.05665 -0.00028 -0.00006 0.00003 -0.00003 0.05662 - D6 2.09862 -0.00028 -0.00010 0.00001 -0.00009 2.09853 - D7 3.13784 0.00015 0.00015 -0.00005 0.00009 3.13794 - D8 0.00675 -0.00015 0.00012 -0.00001 0.00011 0.00686 - D9 1.10155 0.00009 0.00016 0.00003 0.00020 1.10175 - D10 -3.09439 0.00009 0.00022 0.00005 0.00027 -3.09412 - D11 -0.99977 0.00009 0.00021 0.00000 0.00021 -0.99955 - D12 -1.03480 -0.00005 0.00022 0.00001 0.00023 -1.03457 - D13 1.05245 -0.00004 0.00027 0.00003 0.00030 1.05275 - D14 -3.13611 -0.00005 0.00026 -0.00002 0.00024 -3.13587 - D15 -3.12131 -0.00004 0.00027 -0.00001 0.00025 -3.12106 - D16 -1.03407 -0.00004 0.00032 0.00001 0.00033 -1.03374 - D17 1.06056 -0.00004 0.00031 -0.00004 0.00027 1.06083 - Item Value Threshold Converged? - Maximum Force 0.000032 0.000450 YES - RMS Force 0.000009 0.000300 YES - Maximum Displacement 0.000517 0.001800 YES - RMS Displacement 0.000162 0.001200 YES - Predicted change in Energy=-7.315848D-09 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5088 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1887 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.3301 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5317 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0818 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0849 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.0851 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0841 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0827 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9527 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 124.6531 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 113.1479 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 122.1961 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 111.1334 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 109.6559 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 106.9104 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 111.1179 -DE/DX = 0.0002 ! - ! A8 A(3,2,7) 109.7589 -DE/DX = -0.0002 ! - ! A9 A(6,2,7) 108.1288 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.1358 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.1347 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 110.6332 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 107.9571 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.3372 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.5545 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.0244 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 59.381 -DE/DX = -0.0002 ! - ! D2 D(4,1,2,6) -177.373 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) -60.3769 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) -120.0001 -DE/DX = -0.0005 ! - ! D5 D(5,1,2,6) 3.2459 -DE/DX = -0.0003 ! - ! D6 D(5,1,2,7) 120.2421 -DE/DX = -0.0003 ! - ! D7 D(2,1,5,11) 179.785 -DE/DX = 0.0002 ! - ! D8 D(4,1,5,11) 0.3867 -DE/DX = -0.0002 ! - ! D9 D(1,2,3,8) 63.1142 -DE/DX = 0.0001 ! - ! D10 D(1,2,3,9) -177.2957 -DE/DX = 0.0001 ! - ! D11 D(1,2,3,10) -57.2825 -DE/DX = 0.0001 ! - ! D12 D(6,2,3,8) -59.2895 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 60.3007 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) -179.6861 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) -178.838 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -59.2479 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 60.7654 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02801341 RMS(Int)= 0.02006051 - Iteration 2 RMS(Cart)= 0.00073350 RMS(Int)= 0.02005495 - Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.02005495 - Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.02005495 - Iteration 1 RMS(Cart)= 0.01602617 RMS(Int)= 0.01138508 - Iteration 2 RMS(Cart)= 0.00914610 RMS(Int)= 0.01270311 - Iteration 3 RMS(Cart)= 0.00520737 RMS(Int)= 0.01441266 - Iteration 4 RMS(Cart)= 0.00296098 RMS(Int)= 0.01559415 - Iteration 5 RMS(Cart)= 0.00168244 RMS(Int)= 0.01631715 - Iteration 6 RMS(Cart)= 0.00095558 RMS(Int)= 0.01674204 - Iteration 7 RMS(Cart)= 0.00054262 RMS(Int)= 0.01698753 - Iteration 8 RMS(Cart)= 0.00030808 RMS(Int)= 0.01712819 - Iteration 9 RMS(Cart)= 0.00017491 RMS(Int)= 0.01720846 - Iteration 10 RMS(Cart)= 0.00009929 RMS(Int)= 0.01725416 - Iteration 11 RMS(Cart)= 0.00005637 RMS(Int)= 0.01728014 - Iteration 12 RMS(Cart)= 0.00003200 RMS(Int)= 0.01729490 - Iteration 13 RMS(Cart)= 0.00001817 RMS(Int)= 0.01730328 - Iteration 14 RMS(Cart)= 0.00001031 RMS(Int)= 0.01730804 - Iteration 15 RMS(Cart)= 0.00000585 RMS(Int)= 0.01731075 - Iteration 16 RMS(Cart)= 0.00000332 RMS(Int)= 0.01731228 - Iteration 17 RMS(Cart)= 0.00000189 RMS(Int)= 0.01731315 - Iteration 18 RMS(Cart)= 0.00000107 RMS(Int)= 0.01731365 - Iteration 19 RMS(Cart)= 0.00000061 RMS(Int)= 0.01731393 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.034583 0.449798 0.419788 - 2 6 0 -1.454735 0.213340 0.469895 - 3 6 0 -2.178554 1.047094 -0.592042 - 4 8 0 0.561728 1.492106 0.640933 - 5 8 0 0.713441 -0.600744 -0.034633 - 6 1 0 -1.668515 -0.826453 0.261370 - 7 1 0 -1.772391 0.426767 1.485119 - 8 1 0 -1.853972 0.775207 -1.591195 - 9 1 0 -3.248247 0.881462 -0.531353 - 10 1 0 -1.984636 2.102277 -0.446185 - 11 1 0 1.633796 -0.359153 -0.081697 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508804 0.000000 - 3 C 2.505701 1.531917 0.000000 - 4 O 1.188778 2.393871 3.037665 0.000000 - 5 O 1.330784 2.370289 3.374865 2.204411 0.000000 - 6 H 2.134117 1.081830 2.120998 3.239409 2.410866 - 7 H 2.097764 1.084959 2.205532 2.701057 3.089464 - 8 H 2.777874 2.173287 1.085165 3.366296 3.302687 - 9 H 3.444993 2.159994 1.084141 4.032748 4.258948 - 10 H 2.749152 2.165198 1.082723 2.835155 3.841265 - 11 H 1.861014 3.189204 4.095363 2.258026 0.952699 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.754684 0.000000 - 8 H 2.455953 3.097059 0.000000 - 9 H 2.457832 2.539894 1.754582 0.000000 - 10 H 3.029526 2.565603 1.757622 1.759079 0.000000 - 11 H 3.352808 3.830757 3.966092 5.057239 4.391416 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.584681 -0.102829 0.145122 - 2 6 0 0.776107 0.368311 0.595424 - 3 6 0 1.859267 -0.047364 -0.404951 - 4 8 0 -0.900101 -1.242652 0.024685 - 5 8 0 -1.378014 0.892601 -0.243116 - 6 1 0 0.790218 1.448546 0.652413 - 7 1 0 0.929489 -0.024968 1.594895 - 8 1 0 1.683170 0.396686 -1.379319 - 9 1 0 2.832773 0.281071 -0.058862 - 10 1 0 1.879739 -1.123784 -0.519803 - 11 1 0 -2.194627 0.514144 -0.555443 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.0231820 3.9039054 3.1657466 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.9247377306 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.60D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999386 -0.032087 -0.000884 0.014026 Ang= -4.01 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522985. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.842992500 A.U. after 12 cycles - NFock= 12 Conv=0.42D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.001024335 0.004480749 -0.016849274 - 2 6 0.001560426 -0.010280020 -0.001503060 - 3 6 -0.000072087 0.007304442 0.005356009 - 4 8 0.000094336 -0.001321761 0.006483419 - 5 8 0.000664501 -0.001942256 0.004843155 - 6 1 0.003199891 -0.002392860 0.004631307 - 7 1 -0.004432890 0.004146456 -0.003097013 - 8 1 0.000739950 -0.000802184 0.001035417 - 9 1 0.000117692 -0.000097648 0.000200299 - 10 1 -0.000755735 0.000793570 -0.000916006 - 11 1 -0.000091750 0.000111512 -0.000184252 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.016849274 RMS 0.004462557 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007337133 RMS 0.002548813 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 26 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00281 0.02164 0.02289 0.05352 0.05867 - Eigenvalues --- 0.06220 0.06644 0.10255 0.12130 0.15332 - Eigenvalues --- 0.16634 0.17710 0.18831 0.22699 0.27752 - Eigenvalues --- 0.30236 0.35323 0.39177 0.40731 0.42447 - Eigenvalues --- 0.44606 0.46826 0.48164 0.53250 0.57430 - Eigenvalues --- 1.082861000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.60655772D-03 EMin= 2.81135807D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03522604 RMS(Int)= 0.00136275 - Iteration 2 RMS(Cart)= 0.00125426 RMS(Int)= 0.00044058 - Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00044058 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044058 - Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000113 - Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000126 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85123 0.00005 0.00000 -0.00075 -0.00075 2.85048 - R2 2.24646 0.00009 0.00000 0.00009 0.00009 2.24655 - R3 2.51482 0.00015 0.00000 -0.00116 -0.00116 2.51366 - R4 2.89490 -0.00003 0.00000 0.00315 0.00315 2.89805 - R5 2.04436 0.00077 0.00000 0.00027 0.00027 2.04463 - R6 2.05028 -0.00078 0.00000 -0.00271 -0.00271 2.04757 - R7 2.05066 -0.00053 0.00000 -0.00077 -0.00077 2.04990 - R8 2.04873 -0.00009 0.00000 0.00003 0.00003 2.04876 - R9 2.04605 0.00051 0.00000 0.00088 0.00088 2.04693 - R10 1.80034 -0.00005 0.00000 -0.00038 -0.00038 1.79996 - A1 2.17601 -0.00081 0.00000 -0.00171 -0.00269 2.17333 - A2 1.97268 0.00074 0.00000 0.00498 0.00400 1.97669 - A3 2.12877 0.00067 0.00000 0.00491 0.00394 2.13271 - A4 1.93700 -0.00208 0.00000 -0.00426 -0.00506 1.93194 - A5 1.91695 -0.00269 0.00000 -0.00165 -0.00226 1.91469 - A6 1.86424 0.00474 0.00000 0.00725 0.00606 1.87030 - A7 1.87142 0.00734 0.00000 0.05825 0.05857 1.92999 - A8 1.98586 -0.00697 0.00000 -0.06604 -0.06591 1.91996 - A9 1.88765 -0.00046 0.00000 0.00706 0.00804 1.89569 - A10 1.93968 -0.00239 0.00000 -0.00105 -0.00105 1.93863 - A11 1.92223 -0.00033 0.00000 -0.00093 -0.00093 1.92130 - A12 1.93093 0.00241 0.00000 0.00067 0.00067 1.93160 - A13 1.88429 0.00092 0.00000 0.00094 0.00094 1.88523 - A14 1.89087 0.00005 0.00000 0.00180 0.00180 1.89267 - A15 1.89448 -0.00066 0.00000 -0.00140 -0.00140 1.89308 - A16 1.88545 -0.00011 0.00000 -0.00007 -0.00007 1.88538 - D1 1.10853 -0.00122 0.00000 0.08106 0.08099 1.18952 - D2 -3.10836 0.00487 0.00000 0.14940 0.14928 -2.95908 - D3 -1.06519 0.00557 0.00000 0.16095 0.16104 -0.90415 - D4 -1.91986 -0.00719 0.00000 0.00000 -0.00000 -1.91987 - D5 0.14643 -0.00110 0.00000 0.06833 0.06829 0.21472 - D6 2.18960 -0.00041 0.00000 0.07989 0.08005 2.26965 - D7 3.08832 0.00265 0.00000 0.02960 0.02974 3.11806 - D8 0.05645 -0.00303 0.00000 -0.04848 -0.04862 0.00783 - D9 1.07322 0.00033 0.00000 0.02275 0.02257 1.09579 - D10 -3.12261 -0.00027 0.00000 0.02264 0.02247 -3.10014 - D11 -1.02815 0.00024 0.00000 0.02073 0.02055 -1.00760 - D12 -1.02041 0.00025 0.00000 -0.00897 -0.00942 -1.02983 - D13 1.06694 -0.00035 0.00000 -0.00907 -0.00952 1.05742 - D14 -3.12178 0.00016 0.00000 -0.01099 -0.01144 -3.13322 - D15 -3.10685 0.00005 0.00000 -0.01750 -0.01687 -3.12372 - D16 -1.01950 -0.00055 0.00000 -0.01761 -0.01698 -1.03648 - D17 1.07497 -0.00004 0.00000 -0.01952 -0.01890 1.05607 - Item Value Threshold Converged? - Maximum Force 0.005114 0.000450 NO - RMS Force 0.001950 0.000300 NO - Maximum Displacement 0.127683 0.001800 NO - RMS Displacement 0.035143 0.001200 NO - Predicted change in Energy=-1.407161D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.034008 0.446276 0.401988 - 2 6 0 -1.453157 0.199975 0.456511 - 3 6 0 -2.181297 1.044901 -0.596005 - 4 8 0 0.559447 1.467681 0.708500 - 5 8 0 0.721424 -0.591616 -0.066619 - 6 1 0 -1.654433 -0.852289 0.305206 - 7 1 0 -1.786827 0.476644 1.449561 - 8 1 0 -1.872982 0.769357 -1.598860 - 9 1 0 -3.251958 0.892010 -0.520468 - 10 1 0 -1.974065 2.098150 -0.451035 - 11 1 0 1.642340 -0.349389 -0.088780 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508409 0.000000 - 3 C 2.502383 1.533584 0.000000 - 4 O 1.188825 2.391893 3.064663 0.000000 - 5 O 1.330170 2.372569 3.374052 2.206298 0.000000 - 6 H 2.132246 1.081972 2.165432 3.232054 2.418864 - 7 H 2.100898 1.083527 2.159367 2.652608 3.119504 - 8 H 2.782874 2.173707 1.084759 3.424658 3.306198 - 9 H 3.441973 2.160807 1.084157 4.045809 4.265547 - 10 H 2.736548 2.167499 1.083187 2.856693 3.827306 - 11 H 1.860287 3.190806 4.101406 2.260544 0.952498 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758732 0.000000 - 8 H 2.510571 3.063654 0.000000 - 9 H 2.505274 2.490010 1.754865 0.000000 - 10 H 3.062540 2.505315 1.758810 1.758580 0.000000 - 11 H 3.358102 3.848118 3.986154 5.067700 4.381788 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.579888 -0.104593 0.118983 - 2 6 0 0.776675 0.339982 0.606207 - 3 6 0 1.865087 -0.030298 -0.408747 - 4 8 0 -0.919329 -1.239021 0.013356 - 5 8 0 -1.371055 0.907087 -0.227298 - 6 1 0 0.768935 1.407353 0.783187 - 7 1 0 0.959825 -0.165292 1.547049 - 8 1 0 1.708350 0.480740 -1.352662 - 9 1 0 2.839894 0.255939 -0.030307 - 10 1 0 1.868603 -1.097625 -0.593390 - 11 1 0 -2.193783 0.543819 -0.540996 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.0270324 3.8866188 3.1554808 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.8236351720 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.59D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999846 -0.017367 0.000268 0.002493 Ang= -2.01 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522984. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844400489 A.U. after 12 cycles - NFock= 12 Conv=0.70D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000357769 0.001533440 -0.001509353 - 2 6 0.000499112 -0.001223113 -0.000825853 - 3 6 -0.000040503 0.000499655 0.000778631 - 4 8 0.000239402 -0.000379016 0.000635109 - 5 8 -0.000315634 -0.000523354 0.000663001 - 6 1 0.000038249 -0.000074313 0.000510708 - 7 1 -0.000275708 0.000234435 0.000036093 - 8 1 0.000023886 0.000000301 -0.000132574 - 9 1 0.000079671 -0.000029535 -0.000079318 - 10 1 -0.000016010 -0.000109958 -0.000019921 - 11 1 0.000125305 0.000071458 -0.000056524 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001533440 RMS 0.000548502 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000750310 RMS 0.000265589 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 26 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.41D-03 DEPred=-1.41D-03 R= 1.00D+00 - TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 2.7941D+00 8.4719D-01 - Trust test= 1.00D+00 RLast= 2.82D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00281 0.02196 0.02286 0.05398 0.05805 - Eigenvalues --- 0.06223 0.06647 0.10234 0.11957 0.15328 - Eigenvalues --- 0.16639 0.17735 0.18796 0.22773 0.27841 - Eigenvalues --- 0.30265 0.35326 0.39193 0.40780 0.42453 - Eigenvalues --- 0.44616 0.46820 0.48177 0.53268 0.57431 - Eigenvalues --- 1.082841000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-9.65527075D-06 EMin= 2.81083860D-03 - Quartic linear search produced a step of 0.08694. - Iteration 1 RMS(Cart)= 0.00441067 RMS(Int)= 0.00004574 - Iteration 2 RMS(Cart)= 0.00001730 RMS(Int)= 0.00004253 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004253 - Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000046 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85048 -0.00018 -0.00006 -0.00052 -0.00059 2.84989 - R2 2.24655 -0.00006 0.00001 -0.00032 -0.00031 2.24624 - R3 2.51366 0.00004 -0.00010 0.00044 0.00034 2.51400 - R4 2.89805 -0.00020 0.00027 -0.00061 -0.00034 2.89771 - R5 2.04463 -0.00001 0.00002 -0.00030 -0.00028 2.04435 - R6 2.04757 0.00018 -0.00024 0.00049 0.00025 2.04782 - R7 2.04990 0.00013 -0.00007 0.00038 0.00031 2.05021 - R8 2.04876 -0.00008 0.00000 -0.00001 -0.00001 2.04875 - R9 2.04693 -0.00011 0.00008 -0.00037 -0.00029 2.04664 - R10 1.79996 0.00014 -0.00003 0.00028 0.00025 1.80021 - A1 2.17333 0.00059 -0.00023 0.00255 0.00222 2.17555 - A2 1.97669 -0.00069 0.00035 -0.00263 -0.00238 1.97430 - A3 2.13271 0.00011 0.00034 0.00017 0.00041 2.13312 - A4 1.93194 -0.00010 -0.00044 0.00119 0.00067 1.93260 - A5 1.91469 -0.00008 -0.00020 0.00137 0.00111 1.91580 - A6 1.87030 0.00019 0.00053 -0.00156 -0.00114 1.86916 - A7 1.92999 0.00052 0.00509 -0.00013 0.00498 1.93497 - A8 1.91996 -0.00044 -0.00573 0.00097 -0.00475 1.91521 - A9 1.89569 -0.00011 0.00070 -0.00192 -0.00113 1.89456 - A10 1.93863 0.00003 -0.00009 0.00145 0.00136 1.93999 - A11 1.92130 0.00004 -0.00008 0.00048 0.00040 1.92170 - A12 1.93160 -0.00001 0.00006 -0.00116 -0.00110 1.93050 - A13 1.88523 -0.00005 0.00008 -0.00068 -0.00060 1.88463 - A14 1.89267 -0.00002 0.00016 -0.00028 -0.00013 1.89255 - A15 1.89308 0.00001 -0.00012 0.00017 0.00005 1.89313 - A16 1.88538 -0.00003 -0.00001 0.00037 0.00036 1.88574 - D1 1.18952 -0.00002 0.00704 0.00333 0.01037 1.19988 - D2 -2.95908 0.00052 0.01298 0.00487 0.01784 -2.94125 - D3 -0.90415 0.00046 0.01400 0.00243 0.01644 -0.88771 - D4 -1.91987 -0.00075 -0.00000 0.00000 0.00000 -1.91986 - D5 0.21472 -0.00021 0.00594 0.00154 0.00747 0.22219 - D6 2.26965 -0.00027 0.00696 -0.00090 0.00607 2.27573 - D7 3.11806 0.00031 0.00259 0.00030 0.00289 3.12096 - D8 0.00783 -0.00042 -0.00423 -0.00299 -0.00723 0.00061 - D9 1.09579 0.00008 0.00196 -0.00542 -0.00347 1.09232 - D10 -3.10014 0.00006 0.00195 -0.00504 -0.00310 -3.10324 - D11 -1.00760 0.00009 0.00179 -0.00525 -0.00348 -1.01107 - D12 -1.02983 -0.00011 -0.00082 -0.00787 -0.00873 -1.03856 - D13 1.05742 -0.00013 -0.00083 -0.00748 -0.00835 1.04907 - D14 -3.13322 -0.00010 -0.00099 -0.00769 -0.00873 3.14124 - D15 -3.12372 -0.00002 -0.00147 -0.00602 -0.00743 -3.13115 - D16 -1.03648 -0.00004 -0.00148 -0.00563 -0.00705 -1.04352 - D17 1.05607 -0.00001 -0.00164 -0.00584 -0.00743 1.04864 - Item Value Threshold Converged? - Maximum Force 0.000692 0.000450 NO - RMS Force 0.000203 0.000300 YES - Maximum Displacement 0.013440 0.001800 NO - RMS Displacement 0.004413 0.001200 NO - Predicted change in Energy=-1.396650D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.034482 0.447698 0.400147 - 2 6 0 -1.452157 0.200190 0.454946 - 3 6 0 -2.182051 1.044203 -0.596826 - 4 8 0 0.562327 1.464934 0.715613 - 5 8 0 0.720057 -0.591300 -0.069221 - 6 1 0 -1.653265 -0.853004 0.311129 - 7 1 0 -1.785768 0.482613 1.446540 - 8 1 0 -1.872400 0.772535 -1.600504 - 9 1 0 -3.252317 0.887827 -0.522920 - 10 1 0 -1.978194 2.097531 -0.448833 - 11 1 0 1.641784 -0.351526 -0.090071 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508098 0.000000 - 3 C 2.502557 1.533404 0.000000 - 4 O 1.188659 2.392837 3.071013 0.000000 - 5 O 1.330351 2.370595 3.372754 2.206568 0.000000 - 6 H 2.132661 1.081825 2.168731 3.231919 2.417812 - 7 H 2.099874 1.083660 2.155869 2.648162 3.119292 - 8 H 2.782862 2.174639 1.084922 3.430992 3.305405 - 9 H 3.442210 2.160936 1.084151 4.051978 4.263029 - 10 H 2.737440 2.166434 1.083033 2.865372 3.828116 - 11 H 1.860777 3.189655 4.102021 2.261390 0.952631 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758008 0.000000 - 8 H 2.518876 3.062031 0.000000 - 9 H 2.506610 2.488721 1.754608 0.000000 - 10 H 3.064111 2.497483 1.758736 1.758483 0.000000 - 11 H 3.357051 3.847736 3.986779 5.067107 4.385297 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.579425 -0.105612 0.115471 - 2 6 0 0.776546 0.335064 0.606905 - 3 6 0 1.866522 -0.029221 -0.408269 - 4 8 0 -0.925231 -1.238065 0.011178 - 5 8 0 -1.367381 0.910828 -0.224836 - 6 1 0 0.768201 1.399867 0.797878 - 7 1 0 0.959874 -0.181430 1.541754 - 8 1 0 1.710831 0.484443 -1.351118 - 9 1 0 2.840618 0.257048 -0.028045 - 10 1 0 1.871439 -1.095834 -0.596080 - 11 1 0 -2.191923 0.552420 -0.539764 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.0256944 3.8847038 3.1533462 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.8108380332 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.59D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999997 -0.002131 0.000223 0.000893 Ang= -0.27 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522984. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844414778 A.U. after 10 cycles - NFock= 10 Conv=0.97D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000097305 0.000199285 -0.000152800 - 2 6 0.000066364 -0.000151989 -0.000274868 - 3 6 -0.000110483 0.000066457 0.000241038 - 4 8 0.000076181 0.000014909 0.000015914 - 5 8 0.000009492 -0.000149326 0.000128336 - 6 1 0.000034395 -0.000023563 0.000009874 - 7 1 -0.000075339 0.000016474 0.000127978 - 8 1 0.000023423 -0.000005427 -0.000040822 - 9 1 0.000075924 0.000002494 -0.000020276 - 10 1 0.000007567 0.000012650 -0.000033894 - 11 1 -0.000010218 0.000018039 -0.000000479 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000274868 RMS 0.000099975 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000159976 RMS 0.000056371 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 26 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.43D-05 DEPred=-1.40D-05 R= 1.02D+00 - TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 2.7941D+00 1.0951D-01 - Trust test= 1.02D+00 RLast= 3.65D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00281 0.02241 0.02324 0.05366 0.05772 - Eigenvalues --- 0.06221 0.06641 0.10236 0.11777 0.15322 - Eigenvalues --- 0.16681 0.17736 0.18740 0.22746 0.27411 - Eigenvalues --- 0.30257 0.35284 0.39139 0.40859 0.42357 - Eigenvalues --- 0.44600 0.46749 0.47951 0.53302 0.57427 - Eigenvalues --- 1.082941000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-2.97283346D-07. - DidBck=F Rises=F RFO-DIIS coefs: 1.01541 -0.01541 - Iteration 1 RMS(Cart)= 0.00045460 RMS(Int)= 0.00000015 - Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 - Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000027 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84989 -0.00001 -0.00001 -0.00000 -0.00001 2.84988 - R2 2.24624 0.00005 -0.00000 0.00001 0.00000 2.24624 - R3 2.51400 0.00006 0.00001 0.00015 0.00015 2.51415 - R4 2.89771 -0.00006 -0.00001 -0.00017 -0.00018 2.89754 - R5 2.04435 0.00002 -0.00000 0.00004 0.00004 2.04439 - R6 2.04782 0.00014 0.00000 0.00028 0.00028 2.04810 - R7 2.05021 0.00005 0.00000 0.00009 0.00009 2.05030 - R8 2.04875 -0.00008 -0.00000 -0.00016 -0.00016 2.04859 - R9 2.04664 0.00001 -0.00000 0.00002 0.00002 2.04665 - R10 1.80021 -0.00001 0.00000 0.00001 0.00002 1.80023 - A1 2.17555 0.00012 0.00003 0.00043 0.00046 2.17601 - A2 1.97430 -0.00011 -0.00004 -0.00035 -0.00038 1.97392 - A3 2.13312 -0.00001 0.00001 -0.00008 -0.00007 2.13305 - A4 1.93260 0.00003 0.00001 0.00028 0.00029 1.93289 - A5 1.91580 -0.00005 0.00002 -0.00050 -0.00048 1.91532 - A6 1.86916 0.00002 -0.00002 0.00031 0.00029 1.86944 - A7 1.93497 0.00008 0.00008 0.00008 0.00016 1.93513 - A8 1.91521 -0.00008 -0.00007 0.00005 -0.00002 1.91519 - A9 1.89456 -0.00000 -0.00002 -0.00022 -0.00024 1.89432 - A10 1.93999 -0.00002 0.00002 -0.00012 -0.00010 1.93989 - A11 1.92170 0.00001 0.00001 0.00009 0.00010 1.92180 - A12 1.93050 0.00004 -0.00002 0.00021 0.00019 1.93069 - A13 1.88463 -0.00000 -0.00001 -0.00005 -0.00006 1.88457 - A14 1.89255 -0.00002 -0.00000 -0.00022 -0.00022 1.89232 - A15 1.89313 -0.00000 0.00000 0.00008 0.00008 1.89322 - A16 1.88574 -0.00003 0.00001 -0.00014 -0.00014 1.88560 - D1 1.19988 -0.00006 0.00016 0.00001 0.00017 1.20006 - D2 -2.94125 0.00003 0.00027 -0.00004 0.00024 -2.94101 - D3 -0.88771 0.00001 0.00025 -0.00040 -0.00014 -0.88785 - D4 -1.91986 -0.00016 0.00000 0.00000 0.00000 -1.91986 - D5 0.22219 -0.00007 0.00012 -0.00005 0.00007 0.22226 - D6 2.27573 -0.00009 0.00009 -0.00041 -0.00032 2.27541 - D7 3.12096 0.00004 0.00004 -0.00031 -0.00027 3.12069 - D8 0.00061 -0.00006 -0.00011 -0.00033 -0.00045 0.00016 - D9 1.09232 0.00000 -0.00005 -0.00056 -0.00062 1.09170 - D10 -3.10324 -0.00001 -0.00005 -0.00064 -0.00069 -3.10393 - D11 -1.01107 0.00002 -0.00005 -0.00035 -0.00040 -1.01147 - D12 -1.03856 -0.00001 -0.00013 -0.00018 -0.00031 -1.03887 - D13 1.04907 -0.00002 -0.00013 -0.00026 -0.00038 1.04869 - D14 3.14124 0.00001 -0.00013 0.00004 -0.00009 3.14115 - D15 -3.13115 0.00000 -0.00011 0.00002 -0.00010 -3.13125 - D16 -1.04352 -0.00001 -0.00011 -0.00006 -0.00017 -1.04370 - D17 1.04864 0.00001 -0.00011 0.00023 0.00012 1.04876 - Item Value Threshold Converged? - Maximum Force 0.000145 0.000450 YES - RMS Force 0.000043 0.000300 YES - Maximum Displacement 0.001319 0.001800 YES - RMS Displacement 0.000455 0.001200 YES - Predicted change in Energy=-1.483050D-07 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5081 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1887 -DE/DX = 0.0001 ! - ! R3 R(1,5) 1.3304 -DE/DX = 0.0001 ! - ! R4 R(2,3) 1.5334 -DE/DX = -0.0001 ! - ! R5 R(2,6) 1.0818 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0837 -DE/DX = 0.0001 ! - ! R7 R(3,8) 1.0849 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0842 -DE/DX = -0.0001 ! - ! R9 R(3,10) 1.083 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9526 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 124.6496 -DE/DX = 0.0001 ! - ! A2 A(2,1,5) 113.1192 -DE/DX = -0.0001 ! - ! A3 A(4,1,5) 122.219 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 110.73 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 109.7671 -DE/DX = -0.0001 ! - ! A6 A(1,2,7) 107.0948 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 110.8658 -DE/DX = 0.0001 ! - ! A8 A(3,2,7) 109.7335 -DE/DX = -0.0001 ! - ! A9 A(6,2,7) 108.5504 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.153 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.1055 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 110.6096 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 107.9812 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.4349 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.4686 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.045 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 68.7482 -DE/DX = -0.0001 ! - ! D2 D(4,1,2,6) -168.5209 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) -50.8621 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) -110.0001 -DE/DX = -0.0002 ! - ! D5 D(5,1,2,6) 12.7307 -DE/DX = -0.0001 ! - ! D6 D(5,1,2,7) 130.3895 -DE/DX = -0.0001 ! - ! D7 D(2,1,5,11) 178.8177 -DE/DX = 0.0 ! - ! D8 D(4,1,5,11) 0.0348 -DE/DX = -0.0001 ! - ! D9 D(1,2,3,8) 62.5853 -DE/DX = 0.0 ! - ! D10 D(1,2,3,9) -177.8025 -DE/DX = 0.0 ! - ! D11 D(1,2,3,10) -57.9301 -DE/DX = 0.0 ! - ! D12 D(6,2,3,8) -59.5048 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 60.1074 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 179.9797 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) -179.4018 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -59.7895 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 60.0828 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02815934 RMS(Int)= 0.02005599 - Iteration 2 RMS(Cart)= 0.00071126 RMS(Int)= 0.02005045 - Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.02005045 - Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.02005045 - Iteration 1 RMS(Cart)= 0.01609818 RMS(Int)= 0.01137736 - Iteration 2 RMS(Cart)= 0.00918203 RMS(Int)= 0.01269407 - Iteration 3 RMS(Cart)= 0.00522502 RMS(Int)= 0.01440182 - Iteration 4 RMS(Cart)= 0.00296953 RMS(Int)= 0.01558163 - Iteration 5 RMS(Cart)= 0.00168650 RMS(Int)= 0.01630329 - Iteration 6 RMS(Cart)= 0.00095744 RMS(Int)= 0.01672722 - Iteration 7 RMS(Cart)= 0.00054343 RMS(Int)= 0.01697204 - Iteration 8 RMS(Cart)= 0.00030841 RMS(Int)= 0.01711226 - Iteration 9 RMS(Cart)= 0.00017502 RMS(Int)= 0.01719224 - Iteration 10 RMS(Cart)= 0.00009931 RMS(Int)= 0.01723775 - Iteration 11 RMS(Cart)= 0.00005635 RMS(Int)= 0.01726362 - Iteration 12 RMS(Cart)= 0.00003198 RMS(Int)= 0.01727831 - Iteration 13 RMS(Cart)= 0.00001815 RMS(Int)= 0.01728665 - Iteration 14 RMS(Cart)= 0.00001030 RMS(Int)= 0.01729138 - Iteration 15 RMS(Cart)= 0.00000584 RMS(Int)= 0.01729407 - Iteration 16 RMS(Cart)= 0.00000332 RMS(Int)= 0.01729559 - Iteration 17 RMS(Cart)= 0.00000188 RMS(Int)= 0.01729646 - Iteration 18 RMS(Cart)= 0.00000107 RMS(Int)= 0.01729695 - Iteration 19 RMS(Cart)= 0.00000061 RMS(Int)= 0.01729723 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.028439 0.441757 0.457601 - 2 6 0 -1.463241 0.224002 0.501197 - 3 6 0 -2.157720 1.025687 -0.606316 - 4 8 0 0.576554 1.441359 0.794323 - 5 8 0 0.680740 -0.551666 -0.141944 - 6 1 0 -1.688665 -0.819304 0.324429 - 7 1 0 -1.792582 0.483701 1.500590 - 8 1 0 -1.814964 0.715303 -1.587955 - 9 1 0 -3.229853 0.871285 -0.561957 - 10 1 0 -1.958578 2.084279 -0.493112 - 11 1 0 1.602370 -0.314701 -0.186855 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508121 0.000000 - 3 C 2.500437 1.533488 0.000000 - 4 O 1.188703 2.393459 3.100134 0.000000 - 5 O 1.331104 2.368955 3.280326 2.204450 0.000000 - 6 H 2.134586 1.081920 2.119031 3.234597 2.429653 - 7 H 2.098978 1.083834 2.205930 2.651175 3.144396 - 8 H 2.767176 2.174774 1.085097 3.452791 3.150348 - 9 H 3.440997 2.161062 1.084101 4.080835 4.182575 - 10 H 2.747721 2.166712 1.083093 2.915087 3.746668 - 11 H 1.861400 3.187725 4.013835 2.258042 0.952666 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.758402 0.000000 - 8 H 2.455236 3.097297 0.000000 - 9 H 2.453371 2.543633 1.754682 0.000000 - 10 H 3.028535 2.562080 1.758807 1.758475 0.000000 - 11 H 3.368524 3.874354 3.834340 4.989754 4.304562 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.590193 -0.112448 0.149282 - 2 6 0 0.790934 0.211273 0.661262 - 3 6 0 1.838067 -0.006517 -0.437675 - 4 8 0 -0.993770 -1.210568 -0.061128 - 5 8 0 -1.283790 0.970704 -0.193567 - 6 1 0 0.843628 1.253901 0.945339 - 7 1 0 0.952025 -0.395659 1.544653 - 8 1 0 1.650750 0.638134 -1.290185 - 9 1 0 2.828475 0.218996 -0.058845 - 10 1 0 1.826553 -1.034972 -0.777143 - 11 1 0 -2.113807 0.684669 -0.563471 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.8193435 3.9294339 3.2159751 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0307330321 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.69D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.998944 -0.042909 -0.001448 0.016343 Ang= -5.27 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523111. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843011464 A.U. after 12 cycles - NFock= 12 Conv=0.57D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.001252430 0.006470781 -0.015663833 - 2 6 0.001730702 -0.010643755 -0.001477947 - 3 6 -0.000002718 0.007136118 0.004822285 - 4 8 0.000204476 -0.002064488 0.006348372 - 5 8 0.000542209 -0.002605441 0.004137297 - 6 1 0.002962430 -0.002386359 0.004802602 - 7 1 -0.004158199 0.004009354 -0.003225957 - 8 1 0.000723911 -0.000747330 0.001142411 - 9 1 0.000129452 -0.000079038 0.000251262 - 10 1 -0.000730820 0.000776883 -0.000986640 - 11 1 -0.000149012 0.000133274 -0.000149852 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.015663833 RMS 0.004390774 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007119078 RMS 0.002467772 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 27 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00281 0.02236 0.02315 0.05322 0.05826 - Eigenvalues --- 0.06218 0.06642 0.10223 0.11819 0.15330 - Eigenvalues --- 0.16673 0.17722 0.18768 0.22741 0.27345 - Eigenvalues --- 0.30228 0.35277 0.39133 0.40798 0.42360 - Eigenvalues --- 0.44594 0.46740 0.47946 0.53289 0.57426 - Eigenvalues --- 1.082951000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.59587608D-03 EMin= 2.80568116D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03430503 RMS(Int)= 0.00132026 - Iteration 2 RMS(Cart)= 0.00124770 RMS(Int)= 0.00042054 - Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00042054 - Iteration 1 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000392 - Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000438 - Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000497 - Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000537 - Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000562 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84994 -0.00021 0.00000 -0.00159 -0.00159 2.84835 - R2 2.24632 0.00016 0.00000 -0.00021 -0.00021 2.24611 - R3 2.51542 0.00024 0.00000 0.00065 0.00065 2.51608 - R4 2.89787 -0.00013 0.00000 0.00101 0.00101 2.89888 - R5 2.04453 0.00090 0.00000 0.00105 0.00105 2.04558 - R6 2.04815 -0.00075 0.00000 -0.00020 -0.00020 2.04795 - R7 2.05054 -0.00059 0.00000 0.00002 0.00002 2.05055 - R8 2.04865 -0.00011 0.00000 -0.00131 -0.00131 2.04735 - R9 2.04675 0.00052 0.00000 0.00077 0.00077 2.04752 - R10 1.80028 -0.00010 0.00000 -0.00016 -0.00016 1.80012 - A1 2.17646 -0.00058 0.00000 0.00504 0.00402 2.18048 - A2 1.97139 0.00032 0.00000 -0.00089 -0.00191 1.96948 - A3 2.12847 0.00090 0.00000 0.00503 0.00400 2.13247 - A4 1.93005 -0.00202 0.00000 -0.00131 -0.00201 1.92804 - A5 1.91835 -0.00256 0.00000 -0.00566 -0.00633 1.91202 - A6 1.86775 0.00451 0.00000 0.00816 0.00721 1.87497 - A7 1.86687 0.00712 0.00000 0.05921 0.05950 1.92637 - A8 1.98567 -0.00666 0.00000 -0.06388 -0.06365 1.92202 - A9 1.89484 -0.00050 0.00000 0.00372 0.00466 1.89950 - A10 1.93989 -0.00241 0.00000 -0.00192 -0.00192 1.93796 - A11 1.92183 -0.00037 0.00000 -0.00002 -0.00002 1.92181 - A12 1.93072 0.00245 0.00000 0.00227 0.00228 1.93300 - A13 1.88459 0.00096 0.00000 0.00045 0.00045 1.88503 - A14 1.89236 0.00004 0.00000 -0.00017 -0.00017 1.89219 - A15 1.89311 -0.00066 0.00000 -0.00064 -0.00064 1.89247 - A16 1.88565 -0.00014 0.00000 -0.00094 -0.00094 1.88471 - D1 1.27226 -0.00103 0.00000 0.08286 0.08286 1.35512 - D2 -2.95364 0.00491 0.00000 0.15137 0.15129 -2.80235 - D3 -0.89920 0.00551 0.00000 0.15741 0.15754 -0.74167 - D4 -1.74533 -0.00682 0.00000 0.00000 0.00000 -1.74533 - D5 0.31196 -0.00088 0.00000 0.06851 0.06842 0.38038 - D6 2.36640 -0.00029 0.00000 0.07455 0.07467 2.44107 - D7 3.07114 0.00256 0.00000 0.02829 0.02828 3.09942 - D8 0.04968 -0.00293 0.00000 -0.05200 -0.05200 -0.00232 - D9 1.06357 0.00032 0.00000 0.01687 0.01678 1.08035 - D10 -3.13202 -0.00027 0.00000 0.01618 0.01609 -3.11593 - D11 -1.03967 0.00024 0.00000 0.01683 0.01674 -1.02292 - D12 -1.02499 0.00025 0.00000 -0.01144 -0.01189 -1.03688 - D13 1.06261 -0.00034 0.00000 -0.01212 -0.01258 1.05003 - D14 -3.12822 0.00017 0.00000 -0.01147 -0.01193 -3.14015 - D15 -3.11718 0.00005 0.00000 -0.01790 -0.01735 -3.13454 - D16 -1.02959 -0.00054 0.00000 -0.01858 -0.01804 -1.04763 - D17 1.06277 -0.00004 0.00000 -0.01794 -0.01739 1.04538 - Item Value Threshold Converged? - Maximum Force 0.005076 0.000450 NO - RMS Force 0.001917 0.000300 NO - Maximum Displacement 0.122521 0.001800 NO - RMS Displacement 0.034223 0.001200 NO - Predicted change in Energy=-1.399689D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.028631 0.443419 0.441635 - 2 6 0 -1.460416 0.214353 0.488159 - 3 6 0 -2.162238 1.023773 -0.609799 - 4 8 0 0.582084 1.408880 0.859158 - 5 8 0 0.684025 -0.540338 -0.171095 - 6 1 0 -1.668409 -0.841290 0.369394 - 7 1 0 -1.807259 0.531572 1.464652 - 8 1 0 -1.830684 0.712902 -1.595134 - 9 1 0 -3.233995 0.875163 -0.554767 - 10 1 0 -1.956888 2.081700 -0.497553 - 11 1 0 1.607648 -0.308434 -0.194649 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507281 0.000000 - 3 C 2.498445 1.534022 0.000000 - 4 O 1.188592 2.395066 3.136470 0.000000 - 5 O 1.331450 2.367024 3.277212 2.207094 0.000000 - 6 H 2.129705 1.082474 2.163596 3.219916 2.432416 - 7 H 2.103527 1.083728 2.161392 2.616343 3.167200 - 8 H 2.770939 2.173881 1.085106 3.511323 3.149962 - 9 H 3.438596 2.161006 1.083410 4.104448 4.183507 - 10 H 2.740131 2.169123 1.083502 2.956303 3.735783 - 11 H 1.861031 3.186306 4.019847 2.260854 0.952583 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.761709 0.000000 - 8 H 2.510223 3.065244 0.000000 - 9 H 2.500269 2.496333 1.754416 0.000000 - 10 H 3.062464 2.505101 1.759039 1.757842 0.000000 - 11 H 3.366695 3.888506 3.850535 4.997209 4.302372 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.585291 -0.115378 0.121535 - 2 6 0 0.790349 0.175396 0.664636 - 3 6 0 1.847199 0.009761 -0.434845 - 4 8 0 -1.023180 -1.202546 -0.076126 - 5 8 0 -1.269284 0.988707 -0.171568 - 6 1 0 0.816866 1.180992 1.064414 - 7 1 0 0.976513 -0.526071 1.469468 - 8 1 0 1.678760 0.710749 -1.245831 - 9 1 0 2.835835 0.194796 -0.032182 - 10 1 0 1.825022 -0.994693 -0.840501 - 11 1 0 -2.106830 0.726269 -0.541780 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.8320925 3.9112677 3.1979924 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.8999572401 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.70D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999810 -0.019010 0.000718 0.004142 Ang= -2.23 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15523111. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844413315 A.U. after 12 cycles - NFock= 12 Conv=0.65D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000106471 0.000808756 -0.001453560 - 2 6 0.000067353 -0.000845226 0.000585730 - 3 6 0.000516748 0.000228407 -0.000295342 - 4 8 -0.000141920 -0.000493768 0.000617286 - 5 8 -0.000068697 0.000154818 0.000427362 - 6 1 -0.000025928 0.000143672 0.000418255 - 7 1 0.000073255 0.000108675 -0.000656503 - 8 1 -0.000075919 0.000040366 0.000163044 - 9 1 -0.000394504 -0.000005995 0.000072923 - 10 1 -0.000073708 -0.000017858 0.000116730 - 11 1 0.000016850 -0.000121846 0.000004076 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001453560 RMS 0.000425581 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000583177 RMS 0.000208481 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 27 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.40D-03 DEPred=-1.40D-03 R= 1.00D+00 - TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 2.7941D+00 8.3940D-01 - Trust test= 1.00D+00 RLast= 2.80D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00281 0.02214 0.02332 0.05366 0.05749 - Eigenvalues --- 0.06224 0.06635 0.10213 0.11839 0.15323 - Eigenvalues --- 0.16672 0.17756 0.18807 0.22709 0.27405 - Eigenvalues --- 0.30256 0.35283 0.39120 0.40851 0.42356 - Eigenvalues --- 0.44592 0.46762 0.47961 0.53310 0.57427 - Eigenvalues --- 1.083041000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-9.77476830D-06 EMin= 2.80583015D-03 - Quartic linear search produced a step of 0.09082. - Iteration 1 RMS(Cart)= 0.00428868 RMS(Int)= 0.00004874 - Iteration 2 RMS(Cart)= 0.00002243 RMS(Int)= 0.00004366 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004366 - Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000036 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84835 -0.00002 -0.00014 -0.00013 -0.00028 2.84807 - R2 2.24611 -0.00025 -0.00002 -0.00023 -0.00025 2.24586 - R3 2.51608 -0.00025 0.00006 -0.00049 -0.00043 2.51564 - R4 2.89888 0.00010 0.00009 0.00037 0.00047 2.89935 - R5 2.04558 -0.00018 0.00010 -0.00075 -0.00066 2.04492 - R6 2.04795 -0.00058 -0.00002 -0.00112 -0.00114 2.04681 - R7 2.05055 -0.00018 0.00000 -0.00027 -0.00027 2.05029 - R8 2.04735 0.00039 -0.00012 0.00093 0.00081 2.04815 - R9 2.04752 -0.00002 0.00007 -0.00001 0.00006 2.04758 - R10 1.80012 -0.00001 -0.00001 -0.00012 -0.00014 1.79998 - A1 2.18048 -0.00014 0.00036 -0.00028 -0.00003 2.18044 - A2 1.96948 0.00003 -0.00017 -0.00005 -0.00034 1.96914 - A3 2.13247 0.00013 0.00036 0.00050 0.00075 2.13323 - A4 1.92804 -0.00011 -0.00018 0.00056 0.00030 1.92834 - A5 1.91202 0.00006 -0.00057 0.00296 0.00231 1.91434 - A6 1.87497 0.00008 0.00066 -0.00261 -0.00205 1.87292 - A7 1.92637 0.00026 0.00540 -0.00151 0.00392 1.93029 - A8 1.92202 -0.00025 -0.00578 0.00111 -0.00465 1.91737 - A9 1.89950 -0.00005 0.00042 -0.00052 -0.00000 1.89950 - A10 1.93796 0.00005 -0.00017 0.00165 0.00147 1.93944 - A11 1.92181 -0.00002 -0.00000 -0.00026 -0.00026 1.92155 - A12 1.93300 -0.00009 0.00021 -0.00159 -0.00138 1.93162 - A13 1.88503 0.00001 0.00004 0.00018 0.00022 1.88526 - A14 1.89219 0.00007 -0.00002 0.00066 0.00065 1.89284 - A15 1.89247 -0.00002 -0.00006 -0.00064 -0.00070 1.89177 - A16 1.88471 0.00019 -0.00009 0.00134 0.00126 1.88597 - D1 1.35512 0.00018 0.00753 0.00462 0.01214 1.36726 - D2 -2.80235 0.00048 0.01374 0.00504 0.01877 -2.78358 - D3 -0.74167 0.00050 0.01431 0.00455 0.01886 -0.72280 - D4 -1.74533 -0.00041 0.00000 0.00000 0.00000 -1.74533 - D5 0.38038 -0.00010 0.00621 0.00042 0.00663 0.38702 - D6 2.44107 -0.00009 0.00678 -0.00007 0.00672 2.44779 - D7 3.09942 0.00033 0.00257 0.00605 0.00862 3.10804 - D8 -0.00232 -0.00023 -0.00472 0.00159 -0.00313 -0.00545 - D9 1.08035 0.00010 0.00152 0.00023 0.00174 1.08209 - D10 -3.11593 0.00014 0.00146 0.00134 0.00280 -3.11313 - D11 -1.02292 0.00004 0.00152 -0.00064 0.00087 -1.02205 - D12 -1.03688 -0.00008 -0.00108 -0.00285 -0.00398 -1.04086 - D13 1.05003 -0.00004 -0.00114 -0.00174 -0.00293 1.04710 - D14 -3.14015 -0.00014 -0.00108 -0.00372 -0.00485 3.13819 - D15 -3.13454 -0.00002 -0.00158 -0.00196 -0.00348 -3.13802 - D16 -1.04763 0.00001 -0.00164 -0.00084 -0.00243 -1.05006 - D17 1.04538 -0.00008 -0.00158 -0.00283 -0.00435 1.04103 - Item Value Threshold Converged? - Maximum Force 0.000583 0.000450 NO - RMS Force 0.000188 0.000300 YES - Maximum Displacement 0.015679 0.001800 NO - RMS Displacement 0.004285 0.001200 NO - Predicted change in Energy=-1.451791D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.029122 0.444558 0.438986 - 2 6 0 -1.459479 0.213671 0.486035 - 3 6 0 -2.163321 1.023018 -0.611026 - 4 8 0 0.582656 1.405001 0.867455 - 5 8 0 0.684919 -0.537991 -0.174751 - 6 1 0 -1.668298 -0.842135 0.373501 - 7 1 0 -1.805048 0.536528 1.460463 - 8 1 0 -1.834333 0.713236 -1.597409 - 9 1 0 -3.235431 0.874850 -0.553335 - 10 1 0 -1.957819 2.080808 -0.497479 - 11 1 0 1.609534 -0.309846 -0.192440 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507134 0.000000 - 3 C 2.498790 1.534269 0.000000 - 4 O 1.188459 2.394799 3.142007 0.000000 - 5 O 1.331220 2.366448 3.277126 2.207231 0.000000 - 6 H 2.130986 1.082126 2.166366 3.218758 2.435305 - 7 H 2.101441 1.083127 2.157799 2.609029 3.166773 - 8 H 2.773366 2.175044 1.084965 3.520785 3.152166 - 9 H 3.439064 2.161355 1.083837 4.108222 4.184326 - 10 H 2.739017 2.168373 1.083533 2.962055 3.734478 - 11 H 1.861593 3.186414 4.023205 2.262423 0.952511 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.760937 0.000000 - 8 H 2.516194 3.063113 0.000000 - 9 H 2.502593 2.493158 1.754789 0.000000 - 10 H 3.063662 2.498334 1.759360 1.757768 0.000000 - 11 H 3.368650 3.886877 3.857571 5.000744 4.305146 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.584870 -0.115661 0.117130 - 2 6 0 0.789874 0.170040 0.664769 - 3 6 0 1.849045 0.012083 -0.433953 - 4 8 0 -1.027379 -1.201186 -0.078463 - 5 8 0 -1.267144 0.991130 -0.168635 - 6 1 0 0.816858 1.169506 1.078695 - 7 1 0 0.974798 -0.542551 1.459238 - 8 1 0 1.685006 0.719813 -1.239780 - 9 1 0 2.837484 0.190812 -0.026835 - 10 1 0 1.825398 -0.989374 -0.846950 - 11 1 0 -2.107661 0.733467 -0.535263 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.8375783 3.9079769 3.1948580 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.8873380249 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.70D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999996 -0.002628 0.000217 0.000673 Ang= -0.31 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523111. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844428006 A.U. after 11 cycles - NFock= 11 Conv=0.64D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000147280 -0.000389778 0.000198533 - 2 6 -0.000132639 0.000394228 0.000199455 - 3 6 0.000116269 -0.000121239 -0.000260773 - 4 8 -0.000061479 -0.000015448 -0.000011968 - 5 8 -0.000025066 0.000167546 -0.000136671 - 6 1 0.000040063 -0.000011760 0.000026968 - 7 1 0.000050571 -0.000041031 -0.000115416 - 8 1 -0.000037598 0.000017266 0.000085395 - 9 1 -0.000106160 0.000016109 0.000002009 - 10 1 -0.000038195 -0.000027260 0.000028234 - 11 1 0.000046955 0.000011366 -0.000015766 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000394228 RMS 0.000137040 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000204861 RMS 0.000072643 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 27 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.47D-05 DEPred=-1.45D-05 R= 1.01D+00 - TightC=F SS= 1.41D+00 RLast= 3.44D-02 DXNew= 2.7941D+00 1.0316D-01 - Trust test= 1.01D+00 RLast= 3.44D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00280 0.02260 0.02270 0.05358 0.05791 - Eigenvalues --- 0.06220 0.06622 0.10241 0.11808 0.15321 - Eigenvalues --- 0.16735 0.17763 0.18804 0.22807 0.27501 - Eigenvalues --- 0.30257 0.35303 0.39035 0.40896 0.42209 - Eigenvalues --- 0.44594 0.46704 0.47491 0.53301 0.57455 - Eigenvalues --- 1.081911000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-4.41077528D-07. - DidBck=F Rises=F RFO-DIIS coefs: 1.01853 -0.01853 - Iteration 1 RMS(Cart)= 0.00052343 RMS(Int)= 0.00000020 - Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000013 - Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000018 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84807 0.00007 -0.00001 0.00017 0.00017 2.84824 - R2 2.24586 -0.00005 -0.00000 0.00002 0.00001 2.24588 - R3 2.51564 -0.00005 -0.00001 -0.00017 -0.00018 2.51546 - R4 2.89935 0.00007 0.00001 0.00007 0.00008 2.89943 - R5 2.04492 0.00000 -0.00001 0.00005 0.00004 2.04496 - R6 2.04681 -0.00013 -0.00002 -0.00025 -0.00027 2.04655 - R7 2.05029 -0.00009 -0.00000 -0.00022 -0.00022 2.05006 - R8 2.04815 0.00010 0.00001 0.00017 0.00019 2.04834 - R9 2.04758 -0.00003 0.00000 -0.00002 -0.00002 2.04756 - R10 1.79998 0.00005 -0.00000 0.00008 0.00007 1.80006 - A1 2.18044 -0.00013 -0.00000 -0.00042 -0.00042 2.18002 - A2 1.96914 0.00016 -0.00001 0.00045 0.00045 1.96959 - A3 2.13323 -0.00003 0.00001 -0.00004 -0.00002 2.13320 - A4 1.92834 0.00013 0.00001 0.00058 0.00058 1.92892 - A5 1.91434 -0.00007 0.00004 -0.00046 -0.00042 1.91392 - A6 1.87292 -0.00004 -0.00004 -0.00009 -0.00013 1.87278 - A7 1.93029 -0.00008 0.00007 0.00021 0.00028 1.93057 - A8 1.91737 0.00005 -0.00009 -0.00009 -0.00018 1.91719 - A9 1.89950 0.00001 -0.00000 -0.00017 -0.00017 1.89933 - A10 1.93944 0.00000 0.00003 0.00016 0.00018 1.93962 - A11 1.92155 0.00003 -0.00000 -0.00002 -0.00002 1.92153 - A12 1.93162 -0.00002 -0.00003 -0.00010 -0.00012 1.93150 - A13 1.88526 -0.00001 0.00000 0.00006 0.00007 1.88532 - A14 1.89284 0.00002 0.00001 0.00018 0.00019 1.89303 - A15 1.89177 -0.00003 -0.00001 -0.00029 -0.00030 1.89147 - A16 1.88597 0.00001 0.00002 -0.00006 -0.00004 1.88592 - D1 1.36726 0.00007 0.00023 -0.00027 -0.00004 1.36722 - D2 -2.78358 0.00001 0.00035 0.00007 0.00042 -2.78316 - D3 -0.72280 -0.00004 0.00035 -0.00043 -0.00008 -0.72288 - D4 -1.74533 0.00020 0.00000 0.00000 0.00000 -1.74533 - D5 0.38702 0.00014 0.00012 0.00034 0.00046 0.38748 - D6 2.44779 0.00009 0.00012 -0.00016 -0.00004 2.44775 - D7 3.10804 -0.00008 0.00016 -0.00078 -0.00062 3.10742 - D8 -0.00545 0.00006 -0.00006 -0.00051 -0.00057 -0.00602 - D9 1.08209 -0.00004 0.00003 -0.00079 -0.00076 1.08133 - D10 -3.11313 -0.00003 0.00005 -0.00062 -0.00057 -3.11370 - D11 -1.02205 -0.00006 0.00002 -0.00105 -0.00104 -1.02309 - D12 -1.04086 0.00002 -0.00007 -0.00074 -0.00082 -1.04168 - D13 1.04710 0.00003 -0.00005 -0.00058 -0.00063 1.04647 - D14 3.13819 0.00000 -0.00009 -0.00101 -0.00110 3.13709 - D15 -3.13802 0.00002 -0.00006 -0.00061 -0.00067 -3.13869 - D16 -1.05006 0.00003 -0.00005 -0.00044 -0.00049 -1.05054 - D17 1.04103 0.00000 -0.00008 -0.00087 -0.00095 1.04007 - Item Value Threshold Converged? - Maximum Force 0.000158 0.000450 YES - RMS Force 0.000056 0.000300 YES - Maximum Displacement 0.001762 0.001800 YES - RMS Displacement 0.000523 0.001200 YES - Predicted change in Energy=-2.208739D-07 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5071 -DE/DX = 0.0001 ! - ! R2 R(1,4) 1.1885 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.3312 -DE/DX = -0.0001 ! - ! R4 R(2,3) 1.5343 -DE/DX = 0.0001 ! - ! R5 R(2,6) 1.0821 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0831 -DE/DX = -0.0001 ! - ! R7 R(3,8) 1.085 -DE/DX = -0.0001 ! - ! R8 R(3,9) 1.0838 -DE/DX = 0.0001 ! - ! R9 R(3,10) 1.0835 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9525 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 124.9303 -DE/DX = -0.0001 ! - ! A2 A(2,1,5) 112.8234 -DE/DX = 0.0002 ! - ! A3 A(4,1,5) 122.2248 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 110.4856 -DE/DX = 0.0001 ! - ! A5 A(1,2,6) 109.6834 -DE/DX = -0.0001 ! - ! A6 A(1,2,7) 107.3102 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 110.5974 -DE/DX = -0.0001 ! - ! A8 A(3,2,7) 109.8571 -DE/DX = 0.0001 ! - ! A9 A(6,2,7) 108.8335 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.1215 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.0969 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 110.6736 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.0173 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.4515 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.3903 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.0579 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 78.3383 -DE/DX = 0.0001 ! - ! D2 D(4,1,2,6) -159.4872 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) -41.4136 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) -100.0001 -DE/DX = 0.0002 ! - ! D5 D(5,1,2,6) 22.1744 -DE/DX = 0.0001 ! - ! D6 D(5,1,2,7) 140.248 -DE/DX = 0.0001 ! - ! D7 D(2,1,5,11) 178.0774 -DE/DX = -0.0001 ! - ! D8 D(4,1,5,11) -0.3123 -DE/DX = 0.0001 ! - ! D9 D(1,2,3,8) 61.9992 -DE/DX = 0.0 ! - ! D10 D(1,2,3,9) -178.3693 -DE/DX = 0.0 ! - ! D11 D(1,2,3,10) -58.5591 -DE/DX = -0.0001 ! - ! D12 D(6,2,3,8) -59.6368 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 59.9947 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 179.8049 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) -179.7953 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -60.1638 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 59.6464 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02825961 RMS(Int)= 0.02005102 - Iteration 2 RMS(Cart)= 0.00068827 RMS(Int)= 0.02004549 - Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.02004549 - Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.02004549 - Iteration 1 RMS(Cart)= 0.01613601 RMS(Int)= 0.01136931 - Iteration 2 RMS(Cart)= 0.00919600 RMS(Int)= 0.01268466 - Iteration 3 RMS(Cart)= 0.00522946 RMS(Int)= 0.01439057 - Iteration 4 RMS(Cart)= 0.00297037 RMS(Int)= 0.01556867 - Iteration 5 RMS(Cart)= 0.00168612 RMS(Int)= 0.01628900 - Iteration 6 RMS(Cart)= 0.00095679 RMS(Int)= 0.01671197 - Iteration 7 RMS(Cart)= 0.00054282 RMS(Int)= 0.01695613 - Iteration 8 RMS(Cart)= 0.00030793 RMS(Int)= 0.01709593 - Iteration 9 RMS(Cart)= 0.00017467 RMS(Int)= 0.01717562 - Iteration 10 RMS(Cart)= 0.00009908 RMS(Int)= 0.01722096 - Iteration 11 RMS(Cart)= 0.00005620 RMS(Int)= 0.01724671 - Iteration 12 RMS(Cart)= 0.00003187 RMS(Int)= 0.01726133 - Iteration 13 RMS(Cart)= 0.00001808 RMS(Int)= 0.01726963 - Iteration 14 RMS(Cart)= 0.00001025 RMS(Int)= 0.01727434 - Iteration 15 RMS(Cart)= 0.00000582 RMS(Int)= 0.01727701 - Iteration 16 RMS(Cart)= 0.00000330 RMS(Int)= 0.01727852 - Iteration 17 RMS(Cart)= 0.00000187 RMS(Int)= 0.01727938 - Iteration 18 RMS(Cart)= 0.00000106 RMS(Int)= 0.01727987 - Iteration 19 RMS(Cart)= 0.00000060 RMS(Int)= 0.01728015 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.023286 0.431815 0.492510 - 2 6 0 -1.470865 0.236918 0.529600 - 3 6 0 -2.137886 1.003687 -0.620092 - 4 8 0 0.598543 1.370264 0.940799 - 5 8 0 0.643375 -0.489169 -0.242979 - 6 1 0 -1.708251 -0.808945 0.384538 - 7 1 0 -1.808968 0.539554 1.512963 - 8 1 0 -1.780074 0.654146 -1.582875 - 9 1 0 -3.211943 0.860703 -0.589416 - 10 1 0 -1.932322 2.064731 -0.542187 - 11 1 0 1.567604 -0.262003 -0.282861 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507265 0.000000 - 3 C 2.497115 1.534484 0.000000 - 4 O 1.188516 2.394997 3.171562 0.000000 - 5 O 1.331790 2.365183 3.179032 2.204729 0.000000 - 6 H 2.132923 1.082231 2.116483 3.221751 2.454828 - 7 H 2.100020 1.083008 2.207608 2.610280 3.186784 - 8 H 2.758398 2.175371 1.084970 3.541127 2.995930 - 9 H 3.438199 2.161633 1.083967 4.137755 4.099470 - 10 H 2.749803 2.168541 1.083577 3.014434 3.639525 - 11 H 1.862123 3.184542 3.930185 2.258477 0.952572 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.761232 0.000000 - 8 H 2.452857 3.098094 0.000000 - 9 H 2.448959 2.547837 1.754958 0.000000 - 10 H 3.027712 2.562230 1.759534 1.757653 0.000000 - 11 H 3.387593 3.907520 3.706253 4.919198 4.210750 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.597166 -0.124642 0.145672 - 2 6 0 0.799685 0.023043 0.692338 - 3 6 0 1.821483 0.043186 -0.452287 - 4 8 0 -1.100875 -1.155253 -0.165275 - 5 8 0 -1.175268 1.047532 -0.110205 - 6 1 0 0.893367 0.969252 1.209189 - 7 1 0 0.952285 -0.780360 1.402382 - 8 1 0 1.637823 0.873567 -1.126006 - 9 1 0 2.824235 0.149460 -0.054572 - 10 1 0 1.775892 -0.877451 -1.021926 - 11 1 0 -2.018476 0.877775 -0.519564 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.6941594 3.9584684 3.2498108 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.1562072048 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.77D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.998513 -0.051403 -0.002369 0.018011 Ang= -6.25 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523111. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843138153 A.U. after 12 cycles - NFock= 12 Conv=0.71D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.001350407 0.008188089 -0.014429553 - 2 6 0.001825188 -0.010910292 -0.001535765 - 3 6 0.000061131 0.007039588 0.004192426 - 4 8 0.000253095 -0.002829837 0.006100543 - 5 8 0.000515812 -0.003069270 0.003565965 - 6 1 0.002708455 -0.002351535 0.004961952 - 7 1 -0.003824081 0.003789163 -0.003383023 - 8 1 0.000629619 -0.000653423 0.001324078 - 9 1 0.000051944 -0.000033147 0.000309364 - 10 1 -0.000719094 0.000711960 -0.001020870 - 11 1 -0.000151661 0.000118704 -0.000085116 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.014429553 RMS 0.004332160 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006877420 RMS 0.002403338 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 28 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00280 0.02252 0.02271 0.05308 0.05846 - Eigenvalues --- 0.06217 0.06624 0.10230 0.11856 0.15329 - Eigenvalues --- 0.16725 0.17749 0.18833 0.22797 0.27448 - Eigenvalues --- 0.30226 0.35298 0.39031 0.40834 0.42213 - Eigenvalues --- 0.44589 0.46688 0.47485 0.53287 0.57454 - Eigenvalues --- 1.081931000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.60485563D-03 EMin= 2.79957922D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03649415 RMS(Int)= 0.00141294 - Iteration 2 RMS(Cart)= 0.00136303 RMS(Int)= 0.00043729 - Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00043729 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043729 - Iteration 1 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000417 - Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000465 - Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000528 - Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000571 - Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000597 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84832 -0.00030 0.00000 -0.00047 -0.00047 2.84785 - R2 2.24597 0.00019 0.00000 -0.00031 -0.00031 2.24566 - R3 2.51672 0.00029 0.00000 -0.00118 -0.00118 2.51554 - R4 2.89976 -0.00008 0.00000 0.00202 0.00202 2.90177 - R5 2.04512 0.00101 0.00000 0.00146 0.00146 2.04658 - R6 2.04659 -0.00082 0.00000 -0.00356 -0.00356 2.04302 - R7 2.05030 -0.00076 0.00000 -0.00247 -0.00247 2.04783 - R8 2.04840 -0.00004 0.00000 0.00099 0.00099 2.04939 - R9 2.04766 0.00049 0.00000 0.00074 0.00074 2.04840 - R10 1.80010 -0.00012 0.00000 0.00023 0.00023 1.80033 - A1 2.18049 -0.00055 0.00000 0.00176 0.00065 2.18114 - A2 1.96679 0.00026 0.00000 0.00284 0.00173 1.96852 - A3 2.12819 0.00096 0.00000 0.00553 0.00442 2.13262 - A4 1.92608 -0.00166 0.00000 0.00508 0.00435 1.93043 - A5 1.91676 -0.00250 0.00000 -0.00727 -0.00817 1.90858 - A6 1.87097 0.00415 0.00000 0.00410 0.00337 1.87433 - A7 1.86202 0.00688 0.00000 0.06019 0.06042 1.92244 - A8 1.98773 -0.00646 0.00000 -0.06331 -0.06305 1.92468 - A9 1.89999 -0.00053 0.00000 0.00160 0.00255 1.90254 - A10 1.93962 -0.00238 0.00000 0.00013 0.00013 1.93975 - A11 1.92154 -0.00040 0.00000 -0.00092 -0.00092 1.92062 - A12 1.93154 0.00244 0.00000 0.00073 0.00073 1.93227 - A13 1.88535 0.00098 0.00000 0.00174 0.00174 1.88709 - A14 1.89305 0.00004 0.00000 0.00203 0.00202 1.89507 - A15 1.89136 -0.00067 0.00000 -0.00374 -0.00374 1.88762 - A16 1.88595 -0.00013 0.00000 -0.00023 -0.00023 1.88572 - D1 1.43934 -0.00090 0.00000 0.08640 0.08640 1.52574 - D2 -2.79587 0.00501 0.00000 0.15864 0.15851 -2.63736 - D3 -0.73431 0.00540 0.00000 0.15895 0.15903 -0.57529 - D4 -1.57080 -0.00666 0.00000 0.00000 0.00000 -1.57079 - D5 0.47718 -0.00075 0.00000 0.07223 0.07211 0.54930 - D6 2.53873 -0.00036 0.00000 0.07255 0.07263 2.61137 - D7 3.05799 0.00258 0.00000 0.03129 0.03139 3.08938 - D8 0.04337 -0.00285 0.00000 -0.05185 -0.05195 -0.00858 - D9 1.05345 0.00038 0.00000 0.01795 0.01801 1.07146 - D10 -3.14155 -0.00018 0.00000 0.01960 0.01966 -3.12189 - D11 -1.05103 0.00028 0.00000 0.01482 0.01488 -1.03615 - D12 -1.02807 0.00022 0.00000 -0.01183 -0.01236 -1.04043 - D13 1.06012 -0.00034 0.00000 -0.01018 -0.01071 1.04941 - D14 -3.13254 0.00012 0.00000 -0.01496 -0.01550 3.13515 - D15 -3.12462 0.00006 0.00000 -0.01690 -0.01642 -3.14104 - D16 -1.03643 -0.00050 0.00000 -0.01525 -0.01477 -1.05121 - D17 1.05409 -0.00004 0.00000 -0.02004 -0.01956 1.03453 - Item Value Threshold Converged? - Maximum Force 0.004981 0.000450 NO - RMS Force 0.001864 0.000300 NO - Maximum Displacement 0.121520 0.001800 NO - RMS Displacement 0.036340 0.001200 NO - Predicted change in Energy=-1.411229D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.026025 0.433199 0.476564 - 2 6 0 -1.466677 0.229312 0.513638 - 3 6 0 -2.146166 1.002380 -0.625915 - 4 8 0 0.604784 1.326428 1.005105 - 5 8 0 0.652116 -0.475090 -0.268436 - 6 1 0 -1.686702 -0.827829 0.430331 - 7 1 0 -1.818093 0.587719 1.471174 - 8 1 0 -1.804037 0.653561 -1.593180 - 9 1 0 -3.220946 0.865463 -0.578781 - 10 1 0 -1.937094 2.063104 -0.547550 - 11 1 0 1.579290 -0.256547 -0.282951 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507018 0.000000 - 3 C 2.501567 1.535552 0.000000 - 4 O 1.188350 2.395027 3.214492 0.000000 - 5 O 1.331166 2.365820 3.184508 2.206719 0.000000 - 6 H 2.127383 1.083004 2.162505 3.197201 2.466327 - 7 H 2.100928 1.081122 2.162720 2.575509 3.202771 - 8 H 2.771556 2.175427 1.083665 3.606418 3.010231 - 9 H 3.441427 2.162296 1.084490 4.166220 4.110232 - 10 H 2.749406 2.170300 1.083968 3.068317 3.636529 - 11 H 1.861517 3.185676 3.947347 2.261539 0.952692 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.761929 0.000000 - 8 H 2.510554 3.065094 0.000000 - 9 H 2.497889 2.499490 1.755431 0.000000 - 10 H 3.062098 2.503231 1.760073 1.756017 0.000000 - 11 H 3.391436 3.915604 3.740575 4.938490 4.220871 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.593801 -0.124627 0.115322 - 2 6 0 0.797089 -0.013209 0.684630 - 3 6 0 1.837847 0.060625 -0.441998 - 4 8 0 -1.130629 -1.143820 -0.176633 - 5 8 0 -1.164597 1.060816 -0.086970 - 6 1 0 0.859761 0.869614 1.308805 - 7 1 0 0.967436 -0.888970 1.295244 - 8 1 0 1.680205 0.934591 -1.063015 - 9 1 0 2.836116 0.120524 -0.022485 - 10 1 0 1.787406 -0.822205 -1.068939 - 11 1 0 -2.015928 0.913738 -0.488499 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.7457673 3.9267374 3.2165348 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.9540306643 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.80D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999815 -0.018776 0.001321 0.003939 Ang= -2.20 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15523127. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844539613 A.U. after 12 cycles - NFock= 12 Conv=0.50D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000722515 0.002017101 -0.000972909 - 2 6 0.000594955 -0.001355365 -0.000896690 - 3 6 -0.000288815 0.000164773 0.000998328 - 4 8 0.000424926 -0.000428947 0.000719805 - 5 8 0.000059739 -0.000424980 -0.000187416 - 6 1 -0.000114192 0.000091795 0.000326604 - 7 1 -0.000428793 0.000370780 0.000500495 - 8 1 0.000196466 -0.000145490 -0.000417759 - 9 1 0.000374459 -0.000104525 -0.000024962 - 10 1 0.000128213 -0.000016580 -0.000163509 - 11 1 -0.000224440 -0.000168563 0.000118012 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002017101 RMS 0.000602110 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000924093 RMS 0.000324426 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 28 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.40D-03 DEPred=-1.41D-03 R= 9.93D-01 - TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 2.7941D+00 8.5988D-01 - Trust test= 9.93D-01 RLast= 2.87D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00280 0.02204 0.02341 0.05350 0.05736 - Eigenvalues --- 0.06213 0.06626 0.10245 0.11884 0.15327 - Eigenvalues --- 0.16724 0.17780 0.18779 0.22778 0.27585 - Eigenvalues --- 0.30255 0.35318 0.39103 0.40889 0.42223 - Eigenvalues --- 0.44598 0.46664 0.47534 0.53294 0.57462 - Eigenvalues --- 1.081891000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.32443605D-05 EMin= 2.80080590D-03 - Quartic linear search produced a step of 0.08828. - Iteration 1 RMS(Cart)= 0.00454593 RMS(Int)= 0.00005583 - Iteration 2 RMS(Cart)= 0.00003505 RMS(Int)= 0.00004525 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004525 - Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000048 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84785 -0.00032 -0.00004 -0.00087 -0.00091 2.84694 - R2 2.24566 0.00020 -0.00003 -0.00018 -0.00021 2.24545 - R3 2.51554 0.00037 -0.00010 0.00120 0.00109 2.51663 - R4 2.90177 -0.00052 0.00018 -0.00103 -0.00086 2.90092 - R5 2.04658 -0.00009 0.00013 -0.00072 -0.00059 2.04599 - R6 2.04302 0.00071 -0.00031 0.00171 0.00139 2.04442 - R7 2.04783 0.00048 -0.00022 0.00133 0.00111 2.04894 - R8 2.04939 -0.00036 0.00009 -0.00062 -0.00053 2.04886 - R9 2.04840 -0.00000 0.00007 -0.00019 -0.00012 2.04828 - R10 1.80033 -0.00026 0.00002 -0.00042 -0.00040 1.79992 - A1 2.18114 0.00078 0.00006 0.00309 0.00301 2.18416 - A2 1.96852 -0.00092 0.00015 -0.00300 -0.00297 1.96555 - A3 2.13262 0.00017 0.00039 0.00018 0.00044 2.13306 - A4 1.93043 -0.00052 0.00038 -0.00102 -0.00071 1.92972 - A5 1.90858 0.00024 -0.00072 0.00310 0.00230 1.91088 - A6 1.87433 0.00026 0.00030 -0.00123 -0.00100 1.87334 - A7 1.92244 0.00019 0.00533 -0.00209 0.00326 1.92570 - A8 1.92468 -0.00002 -0.00557 0.00232 -0.00322 1.92146 - A9 1.90254 -0.00013 0.00022 -0.00104 -0.00073 1.90181 - A10 1.93975 -0.00008 0.00001 -0.00016 -0.00015 1.93960 - A11 1.92062 -0.00010 -0.00008 0.00034 0.00025 1.92087 - A12 1.93227 0.00013 0.00006 0.00006 0.00013 1.93240 - A13 1.88709 0.00004 0.00015 -0.00065 -0.00050 1.88659 - A14 1.89507 -0.00008 0.00018 -0.00100 -0.00082 1.89425 - A15 1.88762 0.00010 -0.00033 0.00143 0.00110 1.88872 - A16 1.88572 0.00004 -0.00002 0.00103 0.00101 1.88672 - D1 1.52574 0.00040 0.00763 0.00679 0.01442 1.54016 - D2 -2.63736 0.00046 0.01399 0.00556 0.01955 -2.61781 - D3 -0.57529 0.00057 0.01404 0.00532 0.01937 -0.55592 - D4 -1.57079 -0.00022 0.00000 0.00000 0.00000 -1.57079 - D5 0.54930 -0.00017 0.00637 -0.00123 0.00513 0.55442 - D6 2.61137 -0.00005 0.00641 -0.00147 0.00495 2.61631 - D7 3.08938 0.00045 0.00277 0.01095 0.01372 3.10310 - D8 -0.00858 -0.00018 -0.00459 0.00428 -0.00030 -0.00889 - D9 1.07146 0.00004 0.00159 0.00390 0.00550 1.07696 - D10 -3.12189 -0.00003 0.00174 0.00320 0.00494 -3.11694 - D11 -1.03615 0.00011 0.00131 0.00523 0.00655 -1.02960 - D12 -1.04043 -0.00004 -0.00109 0.00206 0.00092 -1.03951 - D13 1.04941 -0.00011 -0.00095 0.00136 0.00037 1.04978 - D14 3.13515 0.00003 -0.00137 0.00339 0.00198 3.13712 - D15 -3.14104 0.00002 -0.00145 0.00321 0.00180 -3.13924 - D16 -1.05121 -0.00005 -0.00130 0.00251 0.00125 -1.04996 - D17 1.03453 0.00009 -0.00173 0.00454 0.00285 1.03738 - Item Value Threshold Converged? - Maximum Force 0.000926 0.000450 NO - RMS Force 0.000324 0.000300 NO - Maximum Displacement 0.016815 0.001800 NO - RMS Displacement 0.004542 0.001200 NO - Predicted change in Energy=-2.066058D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.025765 0.437255 0.474232 - 2 6 0 -1.465814 0.228861 0.511827 - 3 6 0 -2.147110 1.001651 -0.626225 - 4 8 0 0.606554 1.322268 1.014003 - 5 8 0 0.650993 -0.470169 -0.273573 - 6 1 0 -1.684863 -0.828465 0.432484 - 7 1 0 -1.817708 0.589977 1.469003 - 8 1 0 -1.807886 0.651140 -1.594561 - 9 1 0 -3.221666 0.866102 -0.576565 - 10 1 0 -1.935482 2.061968 -0.550146 - 11 1 0 1.579716 -0.258888 -0.280479 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506535 0.000000 - 3 C 2.500186 1.535099 0.000000 - 4 O 1.188241 2.396337 3.221150 0.000000 - 5 O 1.331744 2.363550 3.181194 2.207410 0.000000 - 6 H 2.128388 1.082690 2.164223 3.195999 2.466397 - 7 H 2.100305 1.081859 2.160546 2.572999 3.202337 - 8 H 2.772711 2.175363 1.084253 3.617256 3.008060 - 9 H 3.440042 2.161872 1.084210 4.170523 4.107908 - 10 H 2.745092 2.169943 1.083903 3.075006 3.630159 - 11 H 1.862517 3.184479 3.949396 2.263356 0.952479 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.761816 0.000000 - 8 H 2.512624 3.064190 0.000000 - 9 H 2.500301 2.496335 1.755363 0.000000 - 10 H 3.063164 2.501517 1.759977 1.756435 0.000000 - 11 H 3.389721 3.914556 3.745773 4.940298 4.220866 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.592712 -0.125391 0.110181 - 2 6 0 0.796427 -0.019674 0.683561 - 3 6 0 1.838988 0.060945 -0.440315 - 4 8 0 -1.138072 -1.140866 -0.178454 - 5 8 0 -1.158661 1.064414 -0.083740 - 6 1 0 0.859410 0.854937 1.318623 - 7 1 0 0.965250 -0.903364 1.284402 - 8 1 0 1.686608 0.942908 -1.052301 - 9 1 0 2.836717 0.111691 -0.019041 - 10 1 0 1.784360 -0.814171 -1.077523 - 11 1 0 -2.014702 0.924339 -0.477170 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.7497467 3.9263991 3.2141449 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.9485690840 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.80D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999995 -0.002803 0.000076 0.001429 Ang= -0.36 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523141. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844560895 A.U. after 11 cycles - NFock= 11 Conv=0.55D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000049436 -0.000333858 0.000452186 - 2 6 -0.000014854 0.000488386 -0.000186309 - 3 6 -0.000191121 -0.000362317 0.000098356 - 4 8 0.000095091 -0.000001573 0.000003960 - 5 8 -0.000075088 0.000117196 -0.000375217 - 6 1 0.000078863 -0.000032687 -0.000000908 - 7 1 -0.000152008 0.000057252 0.000194508 - 8 1 0.000059425 -0.000008927 -0.000101055 - 9 1 0.000167775 -0.000003002 -0.000027399 - 10 1 0.000026920 0.000041934 -0.000059919 - 11 1 -0.000044440 0.000037596 0.000001796 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000488386 RMS 0.000179412 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000414550 RMS 0.000122928 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 28 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -2.13D-05 DEPred=-2.07D-05 R= 1.03D+00 - TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 2.7941D+00 1.1129D-01 - Trust test= 1.03D+00 RLast= 3.71D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00282 0.02302 0.02370 0.05298 0.05653 - Eigenvalues --- 0.06213 0.06586 0.10257 0.11834 0.15320 - Eigenvalues --- 0.16833 0.17781 0.18671 0.22951 0.26916 - Eigenvalues --- 0.30265 0.35134 0.38812 0.40962 0.41960 - Eigenvalues --- 0.44587 0.46193 0.47172 0.53289 0.57325 - Eigenvalues --- 1.081021000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-1.18117652D-06. - DidBck=F Rises=F RFO-DIIS coefs: 0.96430 0.03570 - Iteration 1 RMS(Cart)= 0.00123238 RMS(Int)= 0.00000107 - Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000032 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 - Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000033 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84694 -0.00000 0.00003 -0.00001 0.00002 2.84696 - R2 2.24545 0.00005 0.00001 -0.00004 -0.00003 2.24542 - R3 2.51663 0.00005 -0.00004 0.00024 0.00020 2.51683 - R4 2.90092 -0.00013 0.00003 -0.00045 -0.00042 2.90049 - R5 2.04599 0.00002 0.00002 0.00001 0.00003 2.04602 - R6 2.04442 0.00024 -0.00005 0.00055 0.00050 2.04492 - R7 2.04894 0.00011 -0.00004 0.00030 0.00027 2.04921 - R8 2.04886 -0.00017 0.00002 -0.00039 -0.00037 2.04849 - R9 2.04828 0.00004 0.00000 0.00007 0.00008 2.04836 - R10 1.79992 -0.00004 0.00001 -0.00003 -0.00002 1.79990 - A1 2.18416 0.00020 -0.00011 0.00096 0.00085 2.18501 - A2 1.96555 -0.00021 0.00011 -0.00093 -0.00082 1.96473 - A3 2.13306 0.00001 -0.00002 -0.00001 -0.00002 2.13304 - A4 1.92972 0.00005 0.00003 0.00037 0.00039 1.93012 - A5 1.91088 -0.00010 -0.00008 -0.00098 -0.00107 1.90981 - A6 1.87334 0.00006 0.00004 0.00081 0.00085 1.87418 - A7 1.92570 -0.00013 -0.00012 0.00040 0.00029 1.92599 - A8 1.92146 0.00011 0.00012 -0.00032 -0.00021 1.92125 - A9 1.90181 0.00000 0.00003 -0.00028 -0.00025 1.90156 - A10 1.93960 -0.00002 0.00001 -0.00009 -0.00009 1.93952 - A11 1.92087 0.00000 -0.00001 0.00017 0.00016 1.92103 - A12 1.93240 0.00006 -0.00000 0.00031 0.00031 1.93270 - A13 1.88659 -0.00000 0.00002 -0.00010 -0.00008 1.88651 - A14 1.89425 -0.00005 0.00003 -0.00056 -0.00053 1.89371 - A15 1.88872 -0.00000 -0.00004 0.00026 0.00023 1.88894 - A16 1.88672 -0.00007 -0.00004 -0.00021 -0.00024 1.88648 - D1 1.54016 0.00017 -0.00051 0.00079 0.00028 1.54044 - D2 -2.61781 -0.00002 -0.00070 0.00088 0.00019 -2.61762 - D3 -0.55592 -0.00003 -0.00069 0.00047 -0.00022 -0.55614 - D4 -1.57079 0.00041 -0.00000 0.00000 -0.00000 -1.57079 - D5 0.55442 0.00022 -0.00018 0.00009 -0.00009 0.55433 - D6 2.61631 0.00021 -0.00018 -0.00032 -0.00049 2.61582 - D7 3.10310 -0.00014 -0.00049 -0.00036 -0.00085 3.10225 - D8 -0.00889 0.00009 0.00001 -0.00114 -0.00113 -0.01002 - D9 1.07696 -0.00013 -0.00020 -0.00207 -0.00226 1.07469 - D10 -3.11694 -0.00014 -0.00018 -0.00214 -0.00232 -3.11926 - D11 -1.02960 -0.00010 -0.00023 -0.00150 -0.00174 -1.03134 - D12 -1.03951 0.00005 -0.00003 -0.00134 -0.00137 -1.04088 - D13 1.04978 0.00004 -0.00001 -0.00141 -0.00143 1.04835 - D14 3.13712 0.00008 -0.00007 -0.00078 -0.00085 3.13627 - D15 -3.13924 0.00005 -0.00006 -0.00104 -0.00111 -3.14035 - D16 -1.04996 0.00004 -0.00004 -0.00111 -0.00116 -1.05112 - D17 1.03738 0.00008 -0.00010 -0.00048 -0.00058 1.03680 - Item Value Threshold Converged? - Maximum Force 0.000241 0.000450 YES - RMS Force 0.000078 0.000300 YES - Maximum Displacement 0.003266 0.001800 NO - RMS Displacement 0.001232 0.001200 NO - Predicted change in Energy=-5.895393D-07 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.025928 0.437552 0.474423 - 2 6 0 -1.465705 0.229464 0.511963 - 3 6 0 -2.147194 1.001715 -0.626037 - 4 8 0 0.607744 1.322095 1.013820 - 5 8 0 0.650129 -0.470778 -0.273332 - 6 1 0 -1.683834 -0.828082 0.432781 - 7 1 0 -1.818477 0.590348 1.469203 - 8 1 0 -1.806391 0.652310 -1.594375 - 9 1 0 -3.221381 0.864374 -0.577619 - 10 1 0 -1.937195 2.062375 -0.549648 - 11 1 0 1.578876 -0.259672 -0.281179 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506545 0.000000 - 3 C 2.500349 1.534875 0.000000 - 4 O 1.188224 2.396851 3.222026 0.000000 - 5 O 1.331851 2.363003 3.180826 2.207476 0.000000 - 6 H 2.127639 1.082707 2.164245 3.195652 2.464476 - 7 H 2.101134 1.082124 2.160395 2.574758 3.202567 - 8 H 2.771901 2.175207 1.084393 3.616536 3.006821 - 9 H 3.440055 2.161642 1.084013 4.171855 4.106557 - 10 H 2.746383 2.169996 1.083944 3.077200 3.631455 - 11 H 1.862446 3.183992 3.948875 2.263207 0.952469 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.761887 0.000000 - 8 H 2.513154 3.064228 0.000000 - 9 H 2.499873 2.496539 1.755266 0.000000 - 10 H 3.063348 2.501343 1.759786 1.756451 0.000000 - 11 H 3.387934 3.915147 3.743825 4.939010 4.222171 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.592790 -0.125601 0.110067 - 2 6 0 0.796426 -0.019966 0.683302 - 3 6 0 1.839173 0.060434 -0.440112 - 4 8 0 -1.139194 -1.140530 -0.178443 - 5 8 0 -1.157780 1.064827 -0.083568 - 6 1 0 0.858486 0.855022 1.317966 - 7 1 0 0.965907 -0.903277 1.284990 - 8 1 0 1.685585 0.941303 -1.053616 - 9 1 0 2.836530 0.113460 -0.018744 - 10 1 0 1.786056 -0.815464 -1.076442 - 11 1 0 -2.013630 0.925376 -0.477612 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.7502867 3.9261645 3.2137895 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.9467395174 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.80D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 0.000060 0.000015 0.000167 Ang= 0.02 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523127. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844561584 A.U. after 9 cycles - NFock= 9 Conv=0.39D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000050584 -0.000406509 0.000417762 - 2 6 -0.000059986 0.000479016 0.000109843 - 3 6 -0.000007172 -0.000320579 -0.000157829 - 4 8 0.000031972 0.000007511 -0.000007518 - 5 8 -0.000039704 0.000226866 -0.000357772 - 6 1 0.000004268 -0.000005935 -0.000021841 - 7 1 -0.000018152 0.000010354 0.000055368 - 8 1 0.000011572 -0.000005812 -0.000026348 - 9 1 0.000034564 -0.000002988 -0.000003842 - 10 1 0.000010504 0.000015876 -0.000011928 - 11 1 -0.000018451 0.000002200 0.000004105 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000479016 RMS 0.000165543 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000437118 RMS 0.000103027 - Search for a local minimum. - Step number 4 out of a maximum of 53 on scan point 28 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - DE= -6.89D-07 DEPred=-5.90D-07 R= 1.17D+00 - Trust test= 1.17D+00 RLast= 5.32D-03 DXMaxT set to 1.66D+00 - ITU= 0 1 1 0 - Eigenvalues --- 0.00286 0.02305 0.02371 0.05231 0.05561 - Eigenvalues --- 0.06193 0.06528 0.10247 0.12105 0.15283 - Eigenvalues --- 0.16657 0.17779 0.18481 0.22222 0.25746 - Eigenvalues --- 0.30227 0.34661 0.38131 0.40783 0.41404 - Eigenvalues --- 0.44502 0.45444 0.47046 0.53287 0.57100 - Eigenvalues --- 1.079181000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 - RFO step: Lambda=-7.93418526D-08. - DidBck=F Rises=F RFO-DIIS coefs: 0.98985 -0.00284 0.01298 - Iteration 1 RMS(Cart)= 0.00021247 RMS(Int)= 0.00000014 - Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 - Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000022 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84696 -0.00000 0.00001 -0.00001 0.00000 2.84696 - R2 2.24542 0.00002 0.00000 -0.00001 -0.00000 2.24542 - R3 2.51683 0.00002 -0.00002 0.00010 0.00008 2.51691 - R4 2.90049 -0.00003 0.00002 -0.00013 -0.00011 2.90038 - R5 2.04602 0.00001 0.00001 0.00001 0.00002 2.04603 - R6 2.04492 0.00006 -0.00002 0.00018 0.00015 2.04507 - R7 2.04921 0.00003 -0.00002 0.00011 0.00009 2.04930 - R8 2.04849 -0.00003 0.00001 -0.00011 -0.00010 2.04839 - R9 2.04836 0.00002 0.00000 0.00004 0.00004 2.04840 - R10 1.79990 -0.00002 0.00001 -0.00003 -0.00003 1.79988 - A1 2.18501 0.00006 -0.00005 0.00033 0.00028 2.18529 - A2 1.96473 -0.00006 0.00005 -0.00029 -0.00024 1.96449 - A3 2.13304 -0.00001 -0.00001 -0.00004 -0.00004 2.13300 - A4 1.93012 0.00000 0.00001 0.00002 0.00002 1.93014 - A5 1.90981 0.00000 -0.00002 -0.00016 -0.00017 1.90964 - A6 1.87418 -0.00000 0.00000 0.00014 0.00014 1.87433 - A7 1.92599 -0.00018 -0.00005 -0.00013 -0.00018 1.92581 - A8 1.92125 0.00018 0.00004 0.00013 0.00017 1.92142 - A9 1.90156 0.00000 0.00001 0.00001 0.00002 1.90158 - A10 1.93952 -0.00000 0.00000 -0.00009 -0.00008 1.93943 - A11 1.92103 -0.00000 -0.00000 0.00002 0.00002 1.92104 - A12 1.93270 0.00001 -0.00000 0.00013 0.00013 1.93283 - A13 1.88651 0.00000 0.00001 -0.00004 -0.00003 1.88647 - A14 1.89371 -0.00001 0.00002 -0.00014 -0.00012 1.89359 - A15 1.88894 0.00000 -0.00002 0.00011 0.00010 1.88904 - A16 1.88648 -0.00001 -0.00001 -0.00004 -0.00005 1.88642 - D1 1.54044 0.00018 -0.00019 0.00011 -0.00008 1.54036 - D2 -2.61762 -0.00004 -0.00026 -0.00015 -0.00040 -2.61803 - D3 -0.55614 -0.00004 -0.00025 -0.00014 -0.00039 -0.55653 - D4 -1.57079 0.00044 0.00000 0.00000 -0.00000 -1.57080 - D5 0.55433 0.00021 -0.00007 -0.00026 -0.00032 0.55401 - D6 2.61582 0.00022 -0.00006 -0.00025 -0.00031 2.61551 - D7 3.10225 -0.00012 -0.00017 0.00010 -0.00006 3.10218 - D8 -0.01002 0.00012 0.00002 -0.00001 0.00001 -0.01001 - D9 1.07469 -0.00008 -0.00005 -0.00004 -0.00009 1.07461 - D10 -3.11926 -0.00008 -0.00004 -0.00013 -0.00017 -3.11943 - D11 -1.03134 -0.00007 -0.00007 0.00011 0.00004 -1.03130 - D12 -1.04088 0.00004 0.00000 0.00023 0.00024 -1.04065 - D13 1.04835 0.00004 0.00001 0.00014 0.00015 1.04850 - D14 3.13627 0.00005 -0.00002 0.00038 0.00036 3.13664 - D15 -3.14035 0.00003 -0.00001 0.00022 0.00021 -3.14014 - D16 -1.05112 0.00003 -0.00000 0.00013 0.00013 -1.05099 - D17 1.03680 0.00004 -0.00003 0.00037 0.00034 1.03714 - Item Value Threshold Converged? - Maximum Force 0.000058 0.000450 YES - RMS Force 0.000019 0.000300 YES - Maximum Displacement 0.000473 0.001800 YES - RMS Displacement 0.000212 0.001200 YES - Predicted change in Energy=-3.893711D-08 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5065 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1882 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.3319 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5349 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0827 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0821 -DE/DX = 0.0001 ! - ! R7 R(3,8) 1.0844 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.084 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0839 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9525 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 125.1918 -DE/DX = 0.0001 ! - ! A2 A(2,1,5) 112.5707 -DE/DX = -0.0001 ! - ! A3 A(4,1,5) 122.2139 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 110.5875 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 109.4243 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 107.3827 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 110.3509 -DE/DX = -0.0002 ! - ! A8 A(3,2,7) 110.0796 -DE/DX = 0.0002 ! - ! A9 A(6,2,7) 108.9511 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.1261 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.0668 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 110.7357 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.089 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.5018 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.2285 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.0873 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 88.2606 -DE/DX = 0.0002 ! - ! D2 D(4,1,2,6) -149.9786 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) -31.8643 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) -89.9999 -DE/DX = 0.0004 ! - ! D5 D(5,1,2,6) 31.7608 -DE/DX = 0.0002 ! - ! D6 D(5,1,2,7) 149.8752 -DE/DX = 0.0002 ! - ! D7 D(2,1,5,11) 177.7457 -DE/DX = -0.0001 ! - ! D8 D(4,1,5,11) -0.5742 -DE/DX = 0.0001 ! - ! D9 D(1,2,3,8) 61.5754 -DE/DX = -0.0001 ! - ! D10 D(1,2,3,9) -178.7203 -DE/DX = -0.0001 ! - ! D11 D(1,2,3,10) -59.0913 -DE/DX = -0.0001 ! - ! D12 D(6,2,3,8) -59.6381 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 60.0662 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 179.6952 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) -179.9288 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -60.2245 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 59.4045 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02822529 RMS(Int)= 0.02004802 - Iteration 2 RMS(Cart)= 0.00066379 RMS(Int)= 0.02004254 - Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.02004254 - Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.02004254 - Iteration 1 RMS(Cart)= 0.01609382 RMS(Int)= 0.01136536 - Iteration 2 RMS(Cart)= 0.00916444 RMS(Int)= 0.01267979 - Iteration 3 RMS(Cart)= 0.00520868 RMS(Int)= 0.01438486 - Iteration 4 RMS(Cart)= 0.00295747 RMS(Int)= 0.01556230 - Iteration 5 RMS(Cart)= 0.00167834 RMS(Int)= 0.01628214 - Iteration 6 RMS(Cart)= 0.00095217 RMS(Int)= 0.01670478 - Iteration 7 RMS(Cart)= 0.00054010 RMS(Int)= 0.01694871 - Iteration 8 RMS(Cart)= 0.00030634 RMS(Int)= 0.01708836 - Iteration 9 RMS(Cart)= 0.00017374 RMS(Int)= 0.01716796 - Iteration 10 RMS(Cart)= 0.00009853 RMS(Int)= 0.01721323 - Iteration 11 RMS(Cart)= 0.00005588 RMS(Int)= 0.01723895 - Iteration 12 RMS(Cart)= 0.00003169 RMS(Int)= 0.01725355 - Iteration 13 RMS(Cart)= 0.00001797 RMS(Int)= 0.01726183 - Iteration 14 RMS(Cart)= 0.00001019 RMS(Int)= 0.01726653 - Iteration 15 RMS(Cart)= 0.00000578 RMS(Int)= 0.01726919 - Iteration 16 RMS(Cart)= 0.00000328 RMS(Int)= 0.01727070 - Iteration 17 RMS(Cart)= 0.00000186 RMS(Int)= 0.01727156 - Iteration 18 RMS(Cart)= 0.00000105 RMS(Int)= 0.01727205 - Iteration 19 RMS(Cart)= 0.00000060 RMS(Int)= 0.01727232 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.019839 0.419317 0.523478 - 2 6 0 -1.477190 0.252363 0.553040 - 3 6 0 -2.121080 0.981680 -0.634254 - 4 8 0 0.625132 1.277036 1.080209 - 5 8 0 0.606541 -0.412914 -0.336095 - 6 1 0 -1.727512 -0.795114 0.440785 - 7 1 0 -1.819704 0.594727 1.520866 - 8 1 0 -1.755893 0.590751 -1.577697 - 9 1 0 -3.197149 0.853050 -0.610559 - 10 1 0 -1.905550 2.043352 -0.595428 - 11 1 0 1.535064 -0.202547 -0.364344 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506600 0.000000 - 3 C 2.498026 1.534981 0.000000 - 4 O 1.188281 2.397419 3.250892 0.000000 - 5 O 1.332551 2.361162 3.077940 2.205038 0.000000 - 6 H 2.129534 1.082806 2.113670 3.199625 2.489463 - 7 H 2.099874 1.082228 2.210227 2.576227 3.217190 - 8 H 2.756366 2.175367 1.084561 3.633832 2.851318 - 9 H 3.438485 2.161723 1.083988 4.200987 4.018216 - 10 H 2.756186 2.170279 1.084024 3.130391 3.522939 - 11 H 1.863022 3.181542 3.852615 2.259177 0.952474 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.762592 0.000000 - 8 H 2.448611 3.099223 0.000000 - 9 H 2.445731 2.550893 1.755385 0.000000 - 10 H 3.026933 2.566045 1.759915 1.756495 0.000000 - 11 H 3.412297 3.929902 3.596102 4.854766 4.115251 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.605914 -0.134635 0.134959 - 2 6 0 0.799586 -0.173332 0.676177 - 3 6 0 1.813127 0.091460 -0.445780 - 4 8 0 -1.215171 -1.075877 -0.258589 - 5 8 0 -1.058977 1.109819 -0.012560 - 6 1 0 0.931105 0.620469 1.400782 - 7 1 0 0.927146 -1.127126 1.171375 - 8 1 0 1.651306 1.064315 -0.897045 - 9 1 0 2.821657 0.067991 -0.049109 - 10 1 0 1.735431 -0.663751 -1.219554 - 11 1 0 -1.914258 1.065614 -0.429390 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.6742271 3.9843095 3.2574504 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.2708610207 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.83D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.998408 -0.052941 -0.003462 0.019163 Ang= -6.47 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523155. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843294430 A.U. after 12 cycles - NFock= 12 Conv=0.79D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.001390121 0.009962577 -0.013198289 - 2 6 0.001940183 -0.011372874 -0.001934052 - 3 6 -0.000110866 0.007013365 0.003783516 - 4 8 0.000303456 -0.003600280 0.005710467 - 5 8 0.000622465 -0.003543032 0.003187437 - 6 1 0.002457945 -0.002287360 0.005093202 - 7 1 -0.003571549 0.003567271 -0.003389771 - 8 1 0.000525135 -0.000526758 0.001460416 - 9 1 0.000054221 0.000026546 0.000357840 - 10 1 -0.000677630 0.000679173 -0.001073273 - 11 1 -0.000153240 0.000081373 0.000002505 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013198289 RMS 0.004347107 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006783352 RMS 0.002378673 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 29 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00286 0.02297 0.02367 0.05191 0.05620 - Eigenvalues --- 0.06185 0.06537 0.10235 0.12135 0.15287 - Eigenvalues --- 0.16644 0.17766 0.18509 0.22206 0.25685 - Eigenvalues --- 0.30186 0.34659 0.38127 0.40745 0.41383 - Eigenvalues --- 0.44502 0.45406 0.47046 0.53272 0.57100 - Eigenvalues --- 1.079181000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.54965689D-03 EMin= 2.86388607D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03654908 RMS(Int)= 0.00142645 - Iteration 2 RMS(Cart)= 0.00142482 RMS(Int)= 0.00043237 - Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00043237 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043237 - Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84706 -0.00021 0.00000 -0.00096 -0.00096 2.84610 - R2 2.24553 0.00023 0.00000 -0.00034 -0.00034 2.24519 - R3 2.51816 0.00031 0.00000 0.00040 0.00040 2.51856 - R4 2.90069 0.00000 0.00000 0.00020 0.00020 2.90090 - R5 2.04621 0.00112 0.00000 0.00180 0.00180 2.04801 - R6 2.04511 -0.00077 0.00000 -0.00081 -0.00081 2.04431 - R7 2.04952 -0.00090 0.00000 -0.00114 -0.00114 2.04838 - R8 2.04844 -0.00005 0.00000 -0.00062 -0.00062 2.04782 - R9 2.04851 0.00049 0.00000 0.00134 0.00134 2.04985 - R10 1.79992 -0.00013 0.00000 -0.00043 -0.00043 1.79948 - A1 2.18578 -0.00061 0.00000 0.00664 0.00541 2.19119 - A2 1.96161 0.00047 0.00000 -0.00081 -0.00203 1.95958 - A3 2.12792 0.00083 0.00000 0.00493 0.00370 2.13162 - A4 1.92728 -0.00100 0.00000 0.00725 0.00663 1.93391 - A5 1.91227 -0.00253 0.00000 -0.00787 -0.00875 1.90352 - A6 1.87231 0.00374 0.00000 0.00385 0.00330 1.87561 - A7 1.85716 0.00666 0.00000 0.05677 0.05694 1.91410 - A8 1.99178 -0.00645 0.00000 -0.05944 -0.05916 1.93262 - A9 1.90242 -0.00052 0.00000 0.00008 0.00091 1.90332 - A10 1.93943 -0.00230 0.00000 -0.00124 -0.00124 1.93819 - A11 1.92104 -0.00043 0.00000 -0.00131 -0.00131 1.91973 - A12 1.93288 0.00242 0.00000 0.00293 0.00293 1.93582 - A13 1.88651 0.00098 0.00000 0.00163 0.00163 1.88814 - A14 1.89360 0.00000 0.00000 -0.00007 -0.00007 1.89353 - A15 1.88894 -0.00067 0.00000 -0.00198 -0.00198 1.88697 - A16 1.88642 -0.00015 0.00000 -0.00052 -0.00052 1.88590 - D1 1.61231 -0.00087 0.00000 0.09063 0.09068 1.70299 - D2 -2.63081 0.00515 0.00000 0.15933 0.15924 -2.47156 - D3 -0.56802 0.00528 0.00000 0.15734 0.15744 -0.41058 - D4 -1.39627 -0.00678 0.00000 0.00000 0.00000 -1.39626 - D5 0.64380 -0.00076 0.00000 0.06870 0.06856 0.71236 - D6 2.70658 -0.00063 0.00000 0.06671 0.06677 2.77335 - D7 3.05287 0.00272 0.00000 0.04201 0.04198 3.09485 - D8 0.03925 -0.00285 0.00000 -0.04535 -0.04531 -0.00606 - D9 1.04671 0.00048 0.00000 0.02395 0.02404 1.07076 - D10 3.13590 -0.00005 0.00000 0.02433 0.02443 -3.12285 - D11 -1.05924 0.00038 0.00000 0.02290 0.02299 -1.03625 - D12 -1.02721 0.00013 0.00000 -0.00389 -0.00438 -1.03160 - D13 1.06198 -0.00040 0.00000 -0.00350 -0.00400 1.05798 - D14 -3.13317 0.00003 0.00000 -0.00494 -0.00543 -3.13860 - D15 -3.12589 0.00007 0.00000 -0.00738 -0.00698 -3.13288 - D16 -1.03670 -0.00046 0.00000 -0.00699 -0.00660 -1.04330 - D17 1.05134 -0.00003 0.00000 -0.00843 -0.00803 1.04330 - Item Value Threshold Converged? - Maximum Force 0.004847 0.000450 NO - RMS Force 0.001806 0.000300 NO - Maximum Displacement 0.115339 0.001800 NO - RMS Displacement 0.036322 0.001200 NO - Predicted change in Energy=-1.377004D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.022945 0.426591 0.509330 - 2 6 0 -1.472109 0.246643 0.536625 - 3 6 0 -2.131192 0.980591 -0.639565 - 4 8 0 0.634094 1.225820 1.141244 - 5 8 0 0.614539 -0.392123 -0.360145 - 6 1 0 -1.702407 -0.810947 0.481834 - 7 1 0 -1.828974 0.637343 1.480179 - 8 1 0 -1.783706 0.587140 -1.587939 - 9 1 0 -3.207072 0.858312 -0.596546 - 10 1 0 -1.910788 2.042167 -0.606010 - 11 1 0 1.547169 -0.199837 -0.359007 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506092 0.000000 - 3 C 2.503434 1.535088 0.000000 - 4 O 1.188102 2.400092 3.298215 0.000000 - 5 O 1.332765 2.359305 3.082443 2.207326 0.000000 - 6 H 2.123463 1.083760 2.156618 3.168987 2.500516 - 7 H 2.101564 1.081801 2.168519 2.554973 3.227592 - 8 H 2.772778 2.174121 1.083957 3.701636 2.866708 - 9 H 3.441272 2.160628 1.083661 4.231966 4.027926 - 10 H 2.755611 2.173007 1.084733 3.193078 3.516176 - 11 H 1.862708 3.180808 3.873301 2.262069 0.952246 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.763592 0.000000 - 8 H 2.499043 3.068863 0.000000 - 9 H 2.492659 2.502153 1.755666 0.000000 - 10 H 3.060569 2.516428 1.759954 1.755549 0.000000 - 11 H 3.411775 3.934695 3.636528 4.876362 4.128566 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.602582 -0.132991 0.103064 - 2 6 0 0.794998 -0.204074 0.659868 - 3 6 0 1.832234 0.101396 -0.429777 - 4 8 0 -1.249630 -1.061094 -0.259616 - 5 8 0 -1.044147 1.120665 0.004941 - 6 1 0 0.891496 0.513058 1.466680 - 7 1 0 0.936813 -1.201168 1.054818 - 8 1 0 1.700299 1.102808 -0.823134 - 9 1 0 2.832714 0.028185 -0.019899 - 10 1 0 1.751338 -0.603834 -1.249992 - 11 1 0 -1.910341 1.098400 -0.390010 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.7512916 3.9500774 3.2173148 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0496190133 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.85D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999863 -0.015698 0.001376 0.005049 Ang= -1.90 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15523154. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844714140 A.U. after 12 cycles - NFock= 12 Conv=0.51D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000092410 0.001132255 -0.001587358 - 2 6 0.000148886 -0.000629150 -0.000164232 - 3 6 0.000271889 0.000400830 0.000216286 - 4 8 -0.000179139 -0.000712838 0.000733407 - 5 8 -0.000086004 -0.000145327 0.000323890 - 6 1 0.000195123 0.000076505 0.000712903 - 7 1 -0.000275339 0.000118757 -0.000319118 - 8 1 -0.000022703 0.000022953 0.000096532 - 9 1 -0.000221617 0.000016489 -0.000011430 - 10 1 -0.000078758 -0.000215843 0.000004423 - 11 1 0.000155252 -0.000064631 -0.000005303 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001587358 RMS 0.000448331 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000745156 RMS 0.000235545 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 29 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.42D-03 DEPred=-1.38D-03 R= 1.03D+00 - TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 2.7941D+00 8.4968D-01 - Trust test= 1.03D+00 RLast= 2.83D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00287 0.02248 0.02356 0.05177 0.05571 - Eigenvalues --- 0.06189 0.06531 0.10263 0.12044 0.15288 - Eigenvalues --- 0.16652 0.17779 0.18534 0.22157 0.25711 - Eigenvalues --- 0.30228 0.34663 0.38129 0.40794 0.41404 - Eigenvalues --- 0.44502 0.45457 0.47044 0.53283 0.57100 - Eigenvalues --- 1.079261000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-8.59139645D-06 EMin= 2.86524434D-03 - Quartic linear search produced a step of 0.13708. - Iteration 1 RMS(Cart)= 0.00616222 RMS(Int)= 0.00008208 - Iteration 2 RMS(Cart)= 0.00004379 RMS(Int)= 0.00007094 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007094 - Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000078 - Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000087 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84610 0.00002 -0.00013 0.00014 0.00001 2.84611 - R2 2.24519 -0.00018 -0.00005 -0.00015 -0.00020 2.24499 - R3 2.51856 -0.00005 0.00006 -0.00045 -0.00040 2.51816 - R4 2.90090 -0.00011 0.00003 -0.00065 -0.00063 2.90027 - R5 2.04801 -0.00015 0.00025 -0.00074 -0.00050 2.04751 - R6 2.04431 -0.00014 -0.00011 -0.00004 -0.00015 2.04416 - R7 2.04838 -0.00010 -0.00016 -0.00010 -0.00025 2.04813 - R8 2.04782 0.00022 -0.00008 0.00061 0.00053 2.04835 - R9 2.04985 -0.00023 0.00018 -0.00048 -0.00029 2.04955 - R10 1.79948 0.00014 -0.00006 0.00027 0.00021 1.79970 - A1 2.19119 -0.00032 0.00074 -0.00111 -0.00058 2.19061 - A2 1.95958 0.00018 -0.00028 0.00071 0.00022 1.95980 - A3 2.13162 0.00017 0.00051 0.00056 0.00086 2.13249 - A4 1.93391 0.00009 0.00091 0.00186 0.00267 1.93659 - A5 1.90352 -0.00026 -0.00120 0.00072 -0.00063 1.90290 - A6 1.87561 0.00021 0.00045 -0.00138 -0.00101 1.87461 - A7 1.91410 0.00050 0.00780 -0.00071 0.00711 1.92121 - A8 1.93262 -0.00041 -0.00811 0.00213 -0.00593 1.92669 - A9 1.90332 -0.00014 0.00012 -0.00271 -0.00246 1.90087 - A10 1.93819 -0.00003 -0.00017 0.00169 0.00152 1.93971 - A11 1.91973 0.00006 -0.00018 0.00057 0.00039 1.92012 - A12 1.93582 0.00001 0.00040 -0.00165 -0.00125 1.93457 - A13 1.88814 -0.00001 0.00022 -0.00013 0.00010 1.88824 - A14 1.89353 0.00002 -0.00001 -0.00009 -0.00010 1.89343 - A15 1.88697 -0.00004 -0.00027 -0.00042 -0.00069 1.88628 - A16 1.88590 0.00013 -0.00007 0.00090 0.00083 1.88673 - D1 1.70299 0.00024 0.01243 0.00444 0.01688 1.71987 - D2 -2.47156 0.00075 0.02183 0.00520 0.02701 -2.44455 - D3 -0.41058 0.00056 0.02158 0.00160 0.02319 -0.38739 - D4 -1.39626 -0.00047 0.00000 0.00000 0.00000 -1.39626 - D5 0.71236 0.00003 0.00940 0.00076 0.01013 0.72250 - D6 2.77335 -0.00016 0.00915 -0.00285 0.00631 2.77966 - D7 3.09485 0.00039 0.00575 0.00483 0.01059 3.10544 - D8 -0.00606 -0.00029 -0.00621 0.00061 -0.00561 -0.01167 - D9 1.07076 -0.00001 0.00330 -0.00160 0.00172 1.07248 - D10 -3.12285 0.00000 0.00335 -0.00031 0.00306 -3.11979 - D11 -1.03625 -0.00001 0.00315 -0.00151 0.00167 -1.03458 - D12 -1.03160 -0.00006 -0.00060 -0.00322 -0.00390 -1.03549 - D13 1.05798 -0.00005 -0.00055 -0.00193 -0.00255 1.05543 - D14 -3.13860 -0.00006 -0.00074 -0.00313 -0.00395 3.14063 - D15 -3.13288 0.00005 -0.00096 -0.00075 -0.00165 -3.13453 - D16 -1.04330 0.00006 -0.00090 0.00054 -0.00030 -1.04360 - D17 1.04330 0.00005 -0.00110 -0.00066 -0.00170 1.04160 - Item Value Threshold Converged? - Maximum Force 0.000711 0.000450 NO - RMS Force 0.000211 0.000300 YES - Maximum Displacement 0.018821 0.001800 NO - RMS Displacement 0.006153 0.001200 NO - Predicted change in Energy=-2.459346D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.024192 0.428611 0.506234 - 2 6 0 -1.470700 0.247212 0.533139 - 3 6 0 -2.133840 0.980091 -0.641004 - 4 8 0 0.635377 1.217155 1.151204 - 5 8 0 0.616878 -0.388556 -0.363630 - 6 1 0 -1.699008 -0.810985 0.487762 - 7 1 0 -1.827803 0.642871 1.474444 - 8 1 0 -1.789626 0.588031 -1.590991 - 9 1 0 -3.209867 0.857922 -0.594466 - 10 1 0 -1.913904 2.041592 -0.607070 - 11 1 0 1.550800 -0.202243 -0.355623 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506099 0.000000 - 3 C 2.505472 1.534756 0.000000 - 4 O 1.187996 2.399657 3.307079 0.000000 - 5 O 1.332554 2.359317 3.084895 2.207571 0.000000 - 6 H 2.122819 1.083497 2.161284 3.162730 2.503326 - 7 H 2.100768 1.081723 2.163908 2.549811 3.227820 - 8 H 2.777355 2.174809 1.083822 3.714305 2.872524 - 9 H 3.443107 2.160824 1.083939 4.238196 4.031248 - 10 H 2.756333 2.171705 1.084577 3.204693 3.517064 - 11 H 1.863144 3.181411 3.880198 2.263453 0.952359 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.761769 0.000000 - 8 H 2.507324 3.066163 0.000000 - 9 H 2.497832 2.497346 1.755843 0.000000 - 10 H 3.063011 2.509290 1.759655 1.755208 0.000000 - 11 H 3.412201 3.934250 3.648166 4.883129 4.135481 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.602310 -0.132346 0.096764 - 2 6 0 0.794027 -0.209253 0.655924 - 3 6 0 1.836637 0.103419 -0.426054 - 4 8 0 -1.254996 -1.058838 -0.259532 - 5 8 0 -1.042688 1.122183 0.007750 - 6 1 0 0.885736 0.493948 1.475109 - 7 1 0 0.935275 -1.211746 1.036951 - 8 1 0 1.710484 1.108480 -0.811551 - 9 1 0 2.835564 0.022326 -0.013147 - 10 1 0 1.756410 -0.594434 -1.252416 - 11 1 0 -1.912123 1.103746 -0.380491 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.7701244 3.9423502 3.2086216 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0088612025 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.85D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999996 -0.002577 0.000363 0.000745 Ang= -0.31 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523140. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844739653 A.U. after 11 cycles - NFock= 11 Conv=0.67D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000065999 -0.000537691 0.000338951 - 2 6 -0.000141958 0.000670384 0.000129462 - 3 6 0.000014625 -0.000174920 -0.000119163 - 4 8 -0.000001899 -0.000015170 0.000005908 - 5 8 0.000028721 0.000274452 -0.000313623 - 6 1 0.000049465 -0.000028431 0.000013763 - 7 1 0.000027660 -0.000035916 0.000001473 - 8 1 -0.000002460 -0.000027914 -0.000025604 - 9 1 -0.000025578 -0.000010622 -0.000036394 - 10 1 -0.000021311 -0.000100600 -0.000000939 - 11 1 0.000006736 -0.000013572 0.000006168 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000670384 RMS 0.000185403 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000410694 RMS 0.000104112 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 29 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -2.55D-05 DEPred=-2.46D-05 R= 1.04D+00 - TightC=F SS= 1.41D+00 RLast= 4.48D-02 DXNew= 2.7941D+00 1.3432D-01 - Trust test= 1.04D+00 RLast= 4.48D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00286 0.02195 0.02371 0.05097 0.05563 - Eigenvalues --- 0.06183 0.06535 0.10264 0.12037 0.15286 - Eigenvalues --- 0.16686 0.17781 0.18536 0.22297 0.25556 - Eigenvalues --- 0.30229 0.34663 0.38126 0.40819 0.41404 - Eigenvalues --- 0.44508 0.45416 0.47082 0.53276 0.57073 - Eigenvalues --- 1.079221000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-3.63652216D-07. - DidBck=F Rises=F RFO-DIIS coefs: 1.02131 -0.02131 - Iteration 1 RMS(Cart)= 0.00070595 RMS(Int)= 0.00000038 - Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000030 - Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000030 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84611 0.00006 0.00000 0.00012 0.00013 2.84624 - R2 2.24499 -0.00001 -0.00000 0.00002 0.00001 2.24500 - R3 2.51816 0.00006 -0.00001 0.00007 0.00006 2.51823 - R4 2.90027 0.00000 -0.00001 -0.00009 -0.00010 2.90017 - R5 2.04751 0.00002 -0.00001 0.00007 0.00006 2.04757 - R6 2.04416 -0.00002 -0.00000 -0.00006 -0.00006 2.04410 - R7 2.04813 0.00003 -0.00001 0.00006 0.00005 2.04818 - R8 2.04835 0.00003 0.00001 0.00001 0.00002 2.04837 - R9 2.04955 -0.00010 -0.00001 -0.00018 -0.00019 2.04936 - R10 1.79970 0.00000 0.00000 -0.00000 0.00000 1.79970 - A1 2.19061 -0.00004 -0.00001 -0.00004 -0.00006 2.19056 - A2 1.95980 0.00008 0.00000 0.00016 0.00016 1.95996 - A3 2.13249 -0.00005 0.00002 -0.00011 -0.00009 2.13239 - A4 1.93659 0.00015 0.00006 0.00069 0.00075 1.93733 - A5 1.90290 -0.00009 -0.00001 -0.00060 -0.00062 1.90228 - A6 1.87461 -0.00006 -0.00002 -0.00015 -0.00018 1.87443 - A7 1.92121 -0.00017 0.00015 -0.00003 0.00012 1.92133 - A8 1.92669 0.00016 -0.00013 0.00032 0.00019 1.92688 - A9 1.90087 0.00001 -0.00005 -0.00025 -0.00030 1.90056 - A10 1.93971 -0.00002 0.00003 -0.00012 -0.00009 1.93962 - A11 1.92012 0.00004 0.00001 0.00009 0.00010 1.92022 - A12 1.93457 -0.00000 -0.00003 0.00010 0.00007 1.93464 - A13 1.88824 -0.00002 0.00000 -0.00018 -0.00018 1.88806 - A14 1.89343 0.00001 -0.00000 0.00004 0.00004 1.89347 - A15 1.88628 -0.00001 -0.00001 0.00007 0.00006 1.88634 - A16 1.88673 0.00001 0.00002 -0.00003 -0.00001 1.88672 - D1 1.71987 0.00019 0.00036 0.00023 0.00059 1.72046 - D2 -2.44455 0.00001 0.00058 0.00023 0.00081 -2.44374 - D3 -0.38739 -0.00006 0.00049 -0.00047 0.00002 -0.38737 - D4 -1.39626 0.00041 0.00000 0.00000 -0.00000 -1.39626 - D5 0.72250 0.00023 0.00022 0.00000 0.00022 0.72272 - D6 2.77966 0.00017 0.00013 -0.00070 -0.00057 2.77909 - D7 3.10544 -0.00009 0.00023 0.00057 0.00080 3.10624 - D8 -0.01167 0.00012 -0.00012 0.00035 0.00023 -0.01144 - D9 1.07248 -0.00008 0.00004 -0.00073 -0.00069 1.07178 - D10 -3.11979 -0.00010 0.00007 -0.00098 -0.00091 -3.12070 - D11 -1.03458 -0.00008 0.00004 -0.00076 -0.00073 -1.03531 - D12 -1.03549 0.00005 -0.00008 -0.00040 -0.00049 -1.03598 - D13 1.05543 0.00003 -0.00005 -0.00065 -0.00070 1.05472 - D14 3.14063 0.00005 -0.00008 -0.00044 -0.00052 3.14011 - D15 -3.13453 0.00004 -0.00004 -0.00028 -0.00031 -3.13484 - D16 -1.04360 0.00003 -0.00001 -0.00052 -0.00053 -1.04413 - D17 1.04160 0.00004 -0.00004 -0.00031 -0.00035 1.04125 - Item Value Threshold Converged? - Maximum Force 0.000153 0.000450 YES - RMS Force 0.000043 0.000300 YES - Maximum Displacement 0.002376 0.001800 NO - RMS Displacement 0.000706 0.001200 YES - Predicted change in Energy=-1.808839D-07 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.024457 0.428640 0.506074 - 2 6 0 -1.470561 0.247698 0.532809 - 3 6 0 -2.134332 0.980307 -0.641075 - 4 8 0 0.635805 1.216688 1.151506 - 5 8 0 0.617206 -0.388717 -0.363619 - 6 1 0 -1.698537 -0.810615 0.487688 - 7 1 0 -1.827401 0.643047 1.474305 - 8 1 0 -1.789950 0.588540 -1.591155 - 9 1 0 -3.210281 0.857315 -0.594601 - 10 1 0 -1.915161 2.041861 -0.607058 - 11 1 0 1.551256 -0.203064 -0.354873 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506165 0.000000 - 3 C 2.506124 1.534703 0.000000 - 4 O 1.188002 2.399688 3.308003 0.000000 - 5 O 1.332588 2.359529 3.085802 2.207550 0.000000 - 6 H 2.122451 1.083529 2.161348 3.162240 2.503076 - 7 H 2.100671 1.081689 2.163974 2.549636 3.227787 - 8 H 2.777771 2.174720 1.083851 3.714976 2.873374 - 9 H 3.443657 2.160859 1.083952 4.239152 4.031824 - 10 H 2.757473 2.171632 1.084477 3.206382 3.518502 - 11 H 1.863169 3.181595 3.881474 2.263388 0.952362 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.761577 0.000000 - 8 H 2.507505 3.066174 0.000000 - 9 H 2.497741 2.497727 1.755762 0.000000 - 10 H 3.063007 2.509273 1.759621 1.755175 0.000000 - 11 H 3.411771 3.934098 3.649478 4.884067 4.137552 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.602411 -0.132311 0.096466 - 2 6 0 0.794043 -0.209341 0.655497 - 3 6 0 1.837347 0.103422 -0.425709 - 4 8 0 -1.255293 -1.058824 -0.259438 - 5 8 0 -1.043005 1.122196 0.007699 - 6 1 0 0.885126 0.493721 1.474913 - 7 1 0 0.934953 -1.211763 1.036740 - 8 1 0 1.711094 1.108402 -0.811465 - 9 1 0 2.836031 0.022972 -0.012055 - 10 1 0 1.758062 -0.594552 -1.251927 - 11 1 0 -1.912764 1.103621 -0.379815 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.7723740 3.9407498 3.2072673 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.9982359695 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.85D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 1.000000 -0.000014 0.000062 -0.000008 Ang= -0.01 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523140. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844739882 A.U. after 9 cycles - NFock= 9 Conv=0.43D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000081044 -0.000506671 0.000336139 - 2 6 -0.000098784 0.000552722 0.000165048 - 3 6 0.000039494 -0.000257016 -0.000167246 - 4 8 -0.000011322 -0.000009667 -0.000005516 - 5 8 -0.000016370 0.000286986 -0.000304077 - 6 1 0.000014149 -0.000010580 -0.000010440 - 7 1 0.000013069 0.000000803 0.000012518 - 8 1 -0.000001417 -0.000012333 -0.000015677 - 9 1 -0.000014136 -0.000007244 -0.000012315 - 10 1 -0.000005341 -0.000033449 -0.000000004 - 11 1 -0.000000386 -0.000003550 0.000001569 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000552722 RMS 0.000173417 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000423913 RMS 0.000099253 - Search for a local minimum. - Step number 4 out of a maximum of 53 on scan point 29 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - DE= -2.29D-07 DEPred=-1.81D-07 R= 1.27D+00 - Trust test= 1.27D+00 RLast= 2.59D-03 DXMaxT set to 1.66D+00 - ITU= 0 1 1 0 - Eigenvalues --- 0.00285 0.02223 0.02362 0.04857 0.05645 - Eigenvalues --- 0.06138 0.06497 0.09704 0.12127 0.15266 - Eigenvalues --- 0.16474 0.17780 0.18510 0.21401 0.23373 - Eigenvalues --- 0.30222 0.34765 0.38183 0.40835 0.41515 - Eigenvalues --- 0.43129 0.44584 0.46694 0.52735 0.56926 - Eigenvalues --- 1.079561000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 - RFO step: Lambda=-4.73315389D-08. - DidBck=F Rises=F RFO-DIIS coefs: 1.33252 -0.33819 0.00567 - Iteration 1 RMS(Cart)= 0.00024825 RMS(Int)= 0.00000010 - Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000009 - Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000017 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84624 0.00002 0.00004 0.00004 0.00008 2.84632 - R2 2.24500 -0.00002 0.00000 -0.00001 -0.00001 2.24499 - R3 2.51823 0.00002 0.00002 -0.00000 0.00002 2.51825 - R4 2.90017 -0.00001 -0.00003 -0.00004 -0.00007 2.90010 - R5 2.04757 0.00001 0.00002 0.00000 0.00003 2.04760 - R6 2.04410 0.00001 -0.00002 0.00003 0.00001 2.04411 - R7 2.04818 0.00002 0.00002 0.00003 0.00005 2.04823 - R8 2.04837 0.00001 0.00001 0.00003 0.00004 2.04841 - R9 2.04936 -0.00003 -0.00006 -0.00003 -0.00010 2.04927 - R10 1.79970 -0.00000 0.00000 -0.00000 0.00000 1.79970 - A1 2.19056 -0.00002 -0.00002 -0.00007 -0.00008 2.19047 - A2 1.95996 0.00003 0.00005 0.00006 0.00012 1.96008 - A3 2.13239 -0.00001 -0.00004 0.00001 -0.00003 2.13236 - A4 1.93733 0.00004 0.00023 0.00002 0.00025 1.93759 - A5 1.90228 -0.00002 -0.00020 -0.00003 -0.00023 1.90205 - A6 1.87443 -0.00003 -0.00005 -0.00008 -0.00013 1.87430 - A7 1.92133 -0.00018 -0.00000 -0.00006 -0.00006 1.92127 - A8 1.92688 0.00017 0.00010 0.00004 0.00014 1.92702 - A9 1.90056 0.00001 -0.00009 0.00010 0.00002 1.90058 - A10 1.93962 -0.00000 -0.00004 -0.00000 -0.00004 1.93958 - A11 1.92022 0.00001 0.00003 0.00000 0.00003 1.92025 - A12 1.93464 -0.00000 0.00003 0.00002 0.00005 1.93469 - A13 1.88806 -0.00001 -0.00006 -0.00007 -0.00013 1.88793 - A14 1.89347 0.00000 0.00001 0.00002 0.00003 1.89350 - A15 1.88634 0.00000 0.00002 0.00003 0.00005 1.88639 - A16 1.88672 0.00000 -0.00001 -0.00000 -0.00001 1.88671 - D1 1.72046 0.00018 0.00010 0.00006 0.00016 1.72062 - D2 -2.44374 -0.00002 0.00012 -0.00002 0.00010 -2.44365 - D3 -0.38737 -0.00004 -0.00012 0.00004 -0.00008 -0.38745 - D4 -1.39626 0.00042 -0.00000 0.00000 -0.00000 -1.39626 - D5 0.72272 0.00022 0.00002 -0.00008 -0.00006 0.72265 - D6 2.77909 0.00021 -0.00022 -0.00002 -0.00024 2.77885 - D7 3.10624 -0.00011 0.00021 0.00004 0.00025 3.10648 - D8 -0.01144 0.00012 0.00011 -0.00002 0.00009 -0.01135 - D9 1.07178 -0.00007 -0.00024 0.00006 -0.00018 1.07160 - D10 -3.12070 -0.00008 -0.00032 -0.00003 -0.00035 -3.12104 - D11 -1.03531 -0.00007 -0.00025 0.00002 -0.00023 -1.03554 - D12 -1.03598 0.00004 -0.00014 0.00012 -0.00002 -1.03600 - D13 1.05472 0.00003 -0.00022 0.00003 -0.00019 1.05454 - D14 3.14011 0.00004 -0.00015 0.00008 -0.00007 3.14004 - D15 -3.13484 0.00003 -0.00009 0.00000 -0.00009 -3.13493 - D16 -1.04413 0.00003 -0.00017 -0.00008 -0.00026 -1.04439 - D17 1.04125 0.00003 -0.00011 -0.00003 -0.00014 1.04111 - Item Value Threshold Converged? - Maximum Force 0.000044 0.000450 YES - RMS Force 0.000014 0.000300 YES - Maximum Displacement 0.000766 0.001800 YES - RMS Displacement 0.000248 0.001200 YES - Predicted change in Energy=-2.283334D-08 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5062 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.188 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.3326 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5347 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0835 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0817 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.0839 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.084 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0845 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9524 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 125.5096 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 112.2976 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 122.177 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 111.0009 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 108.9925 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 107.397 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 110.0842 -DE/DX = -0.0002 ! - ! A8 A(3,2,7) 110.4021 -DE/DX = 0.0002 ! - ! A9 A(6,2,7) 108.8943 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.132 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 110.0205 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 110.8468 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.1776 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.4876 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.0791 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.1012 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 98.5753 -DE/DX = 0.0002 ! - ! D2 D(4,1,2,6) -140.0162 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) -22.1944 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) -79.9999 -DE/DX = 0.0004 ! - ! D5 D(5,1,2,6) 41.4085 -DE/DX = 0.0002 ! - ! D6 D(5,1,2,7) 159.2303 -DE/DX = 0.0002 ! - ! D7 D(2,1,5,11) 177.9742 -DE/DX = -0.0001 ! - ! D8 D(4,1,5,11) -0.6555 -DE/DX = 0.0001 ! - ! D9 D(1,2,3,8) 61.4086 -DE/DX = -0.0001 ! - ! D10 D(1,2,3,9) -178.8029 -DE/DX = -0.0001 ! - ! D11 D(1,2,3,10) -59.319 -DE/DX = -0.0001 ! - ! D12 D(6,2,3,8) -59.3573 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 60.4313 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 179.9151 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) -179.613 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -59.8244 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 59.6594 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02798706 RMS(Int)= 0.02004893 - Iteration 2 RMS(Cart)= 0.00063820 RMS(Int)= 0.02004356 - Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.02004356 - Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.02004356 - Iteration 1 RMS(Cart)= 0.01593500 RMS(Int)= 0.01136771 - Iteration 2 RMS(Cart)= 0.00906791 RMS(Int)= 0.01268195 - Iteration 3 RMS(Cart)= 0.00515239 RMS(Int)= 0.01438770 - Iteration 4 RMS(Cart)= 0.00292536 RMS(Int)= 0.01556602 - Iteration 5 RMS(Cart)= 0.00166026 RMS(Int)= 0.01628662 - Iteration 6 RMS(Cart)= 0.00094206 RMS(Int)= 0.01670982 - Iteration 7 RMS(Cart)= 0.00053448 RMS(Int)= 0.01695415 - Iteration 8 RMS(Cart)= 0.00030322 RMS(Int)= 0.01709406 - Iteration 9 RMS(Cart)= 0.00017201 RMS(Int)= 0.01717383 - Iteration 10 RMS(Cart)= 0.00009758 RMS(Int)= 0.01721921 - Iteration 11 RMS(Cart)= 0.00005535 RMS(Int)= 0.01724500 - Iteration 12 RMS(Cart)= 0.00003140 RMS(Int)= 0.01725964 - Iteration 13 RMS(Cart)= 0.00001781 RMS(Int)= 0.01726795 - Iteration 14 RMS(Cart)= 0.00001010 RMS(Int)= 0.01727266 - Iteration 15 RMS(Cart)= 0.00000573 RMS(Int)= 0.01727534 - Iteration 16 RMS(Cart)= 0.00000325 RMS(Int)= 0.01727685 - Iteration 17 RMS(Cart)= 0.00000184 RMS(Int)= 0.01727771 - Iteration 18 RMS(Cart)= 0.00000105 RMS(Int)= 0.01727820 - Iteration 19 RMS(Cart)= 0.00000059 RMS(Int)= 0.01727848 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.018459 0.404515 0.549638 - 2 6 0 -1.481714 0.270713 0.570673 - 3 6 0 -2.108889 0.960050 -0.648811 - 4 8 0 0.653521 1.161000 1.209881 - 5 8 0 0.574441 -0.323271 -0.419251 - 6 1 0 -1.745648 -0.777451 0.493382 - 7 1 0 -1.824421 0.649978 1.523996 - 8 1 0 -1.745295 0.525797 -1.573076 - 9 1 0 -3.186909 0.849047 -0.624226 - 10 1 0 -1.879763 2.020052 -0.653339 - 11 1 0 1.508719 -0.138729 -0.428868 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506275 0.000000 - 3 C 2.504098 1.534821 0.000000 - 4 O 1.188063 2.400089 3.335570 0.000000 - 5 O 1.333242 2.358080 2.983265 2.205308 0.000000 - 6 H 2.124213 1.083643 2.110796 3.166540 2.534165 - 7 H 2.099008 1.081718 2.213178 2.549512 3.236968 - 8 H 2.762508 2.174903 1.083994 3.728626 2.726427 - 9 H 3.442375 2.161005 1.083998 4.267337 3.945135 - 10 H 2.767735 2.171828 1.084492 3.259922 3.401334 - 11 H 1.863723 3.179531 3.787186 2.259680 0.952378 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.762364 0.000000 - 8 H 2.443093 3.100571 0.000000 - 9 H 2.443722 2.551639 1.755863 0.000000 - 10 H 3.026380 2.573122 1.759771 1.755200 0.000000 - 11 H 3.442297 3.942786 3.512750 4.802373 4.023995 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.615980 -0.138781 0.119970 - 2 6 0 0.789789 -0.349757 0.618134 - 3 6 0 1.814693 0.127155 -0.420039 - 4 8 0 -1.328564 -0.984110 -0.314929 - 5 8 0 -0.943370 1.152714 0.071067 - 6 1 0 0.948751 0.258974 1.500437 - 7 1 0 0.880853 -1.392833 0.889823 - 8 1 0 1.689348 1.181792 -0.636997 - 9 1 0 2.820510 -0.023647 -0.045014 - 10 1 0 1.713825 -0.428766 -1.345728 - 11 1 0 -1.808818 1.223940 -0.320020 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.7673782 4.0019142 3.2360726 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.3543034652 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.85D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.998699 -0.047121 -0.004109 0.019042 Ang= -5.85 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523113. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843399129 A.U. after 12 cycles - NFock= 12 Conv=0.83D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.001304483 0.011796096 -0.011929095 - 2 6 0.001953942 -0.012048399 -0.002450783 - 3 6 -0.000355882 0.007205196 0.003489533 - 4 8 0.000268528 -0.004352421 0.005128001 - 5 8 0.000891754 -0.004029305 0.002990136 - 6 1 0.002191316 -0.002181550 0.005203703 - 7 1 -0.003310658 0.003319277 -0.003374091 - 8 1 0.000402127 -0.000383489 0.001576795 - 9 1 0.000021079 0.000074880 0.000387958 - 10 1 -0.000632731 0.000592560 -0.001113929 - 11 1 -0.000124992 0.000007154 0.000091774 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.012048399 RMS 0.004433389 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007152943 RMS 0.002399009 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 30 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00285 0.02213 0.02362 0.04838 0.05672 - Eigenvalues --- 0.06135 0.06509 0.09702 0.12165 0.15266 - Eigenvalues --- 0.16451 0.17768 0.18536 0.21382 0.23326 - Eigenvalues --- 0.30192 0.34762 0.38179 0.40794 0.41500 - Eigenvalues --- 0.43102 0.44582 0.46691 0.52721 0.56928 - Eigenvalues --- 1.079561000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.61651564D-03 EMin= 2.85147137D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.04143600 RMS(Int)= 0.00168877 - Iteration 2 RMS(Cart)= 0.00173997 RMS(Int)= 0.00049865 - Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00049865 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049865 - Iteration 1 RMS(Cart)= 0.00001406 RMS(Int)= 0.00001024 - Iteration 2 RMS(Cart)= 0.00000798 RMS(Int)= 0.00001143 - Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00001297 - Iteration 4 RMS(Cart)= 0.00000257 RMS(Int)= 0.00001403 - Iteration 5 RMS(Cart)= 0.00000146 RMS(Int)= 0.00001468 - Iteration 6 RMS(Cart)= 0.00000083 RMS(Int)= 0.00001506 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84645 0.00009 0.00000 0.00103 0.00103 2.84748 - R2 2.24511 0.00022 0.00000 -0.00046 -0.00046 2.24465 - R3 2.51946 0.00028 0.00000 0.00000 0.00000 2.51946 - R4 2.90039 0.00015 0.00000 -0.00133 -0.00133 2.89906 - R5 2.04779 0.00121 0.00000 0.00240 0.00240 2.05019 - R6 2.04415 -0.00076 0.00000 -0.00049 -0.00049 2.04366 - R7 2.04845 -0.00106 0.00000 -0.00103 -0.00103 2.04742 - R8 2.04846 -0.00002 0.00000 0.00040 0.00040 2.04886 - R9 2.04939 0.00045 0.00000 -0.00015 -0.00015 2.04924 - R10 1.79973 -0.00012 0.00000 -0.00029 -0.00029 1.79945 - A1 2.19096 -0.00089 0.00000 0.00318 0.00171 2.19267 - A2 1.95733 0.00112 0.00000 0.00403 0.00256 1.95989 - A3 2.12766 0.00047 0.00000 0.00408 0.00261 2.13027 - A4 1.93476 -0.00008 0.00000 0.01671 0.01610 1.95086 - A5 1.90445 -0.00261 0.00000 -0.01189 -0.01308 1.89138 - A6 1.87203 0.00325 0.00000 -0.00097 -0.00123 1.87080 - A7 1.85275 0.00647 0.00000 0.05668 0.05679 1.90954 - A8 1.99687 -0.00660 0.00000 -0.05746 -0.05711 1.93977 - A9 1.90163 -0.00050 0.00000 -0.00233 -0.00157 1.90006 - A10 1.93958 -0.00218 0.00000 -0.00054 -0.00054 1.93904 - A11 1.92023 -0.00045 0.00000 -0.00140 -0.00140 1.91883 - A12 1.93475 0.00239 0.00000 0.00328 0.00328 1.93803 - A13 1.88797 0.00095 0.00000 0.00007 0.00007 1.88805 - A14 1.89350 -0.00003 0.00000 0.00016 0.00016 1.89366 - A15 1.88630 -0.00066 0.00000 -0.00167 -0.00167 1.88463 - A16 1.88668 -0.00016 0.00000 -0.00091 -0.00091 1.88577 - D1 1.79236 -0.00095 0.00000 0.09945 0.09951 1.89187 - D2 -2.45646 0.00531 0.00000 0.17092 0.17076 -2.28570 - D3 -0.39899 0.00513 0.00000 0.16126 0.16134 -0.23765 - D4 -1.22173 -0.00715 0.00000 0.00000 0.00001 -1.22173 - D5 0.81264 -0.00089 0.00000 0.07147 0.07125 0.88389 - D6 2.87011 -0.00107 0.00000 0.06180 0.06183 2.93194 - D7 3.05724 0.00294 0.00000 0.05379 0.05385 3.11109 - D8 0.03785 -0.00288 0.00000 -0.04145 -0.04151 -0.00366 - D9 1.04338 0.00065 0.00000 0.02607 0.02636 1.06974 - D10 3.13397 0.00014 0.00000 0.02490 0.02519 -3.12403 - D11 -1.06380 0.00054 0.00000 0.02401 0.02430 -1.03950 - D12 -1.02261 -0.00000 0.00000 -0.00205 -0.00264 -1.02526 - D13 1.06797 -0.00051 0.00000 -0.00322 -0.00381 1.06416 - D14 -3.12980 -0.00011 0.00000 -0.00411 -0.00470 -3.13450 - D15 -3.12032 0.00009 0.00000 -0.00402 -0.00373 -3.12405 - D16 -1.02974 -0.00042 0.00000 -0.00519 -0.00489 -1.03463 - D17 1.05568 -0.00001 0.00000 -0.00608 -0.00579 1.04989 - Item Value Threshold Converged? - Maximum Force 0.004769 0.000450 NO - RMS Force 0.001754 0.000300 NO - Maximum Displacement 0.122657 0.001800 NO - RMS Displacement 0.041040 0.001200 NO - Predicted change in Energy=-1.423899D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.024913 0.413796 0.534690 - 2 6 0 -1.474862 0.269033 0.549659 - 3 6 0 -2.125438 0.960569 -0.655349 - 4 8 0 0.661617 1.096092 1.269534 - 5 8 0 0.592016 -0.297771 -0.439784 - 6 1 0 -1.716442 -0.788500 0.532163 - 7 1 0 -1.827591 0.692960 1.479940 - 8 1 0 -1.784910 0.523645 -1.586476 - 9 1 0 -3.203202 0.853474 -0.605696 - 10 1 0 -1.894514 2.020038 -0.667691 - 11 1 0 1.530914 -0.141636 -0.410992 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506820 0.000000 - 3 C 2.517769 1.534117 0.000000 - 4 O 1.187819 2.401414 3.389869 0.000000 - 5 O 1.333242 2.360561 3.002407 2.206687 0.000000 - 6 H 2.116090 1.084916 2.153301 3.122590 2.552347 - 7 H 2.098380 1.081459 2.172507 2.530403 3.243668 - 8 H 2.790496 2.173483 1.083448 3.803943 2.763947 - 9 H 3.451742 2.159531 1.084210 4.302578 3.969455 - 10 H 2.776676 2.173492 1.084413 3.337712 3.406907 - 11 H 1.863024 3.182167 3.826679 2.260933 0.952226 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.762202 0.000000 - 8 H 2.492999 3.071383 0.000000 - 9 H 2.490232 2.503587 1.755639 0.000000 - 10 H 3.059288 2.525457 1.759366 1.754246 0.000000 - 11 H 3.442861 3.943568 3.580370 4.841488 4.058606 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.613820 -0.133882 0.084654 - 2 6 0 0.784740 -0.369328 0.593672 - 3 6 0 1.843008 0.133680 -0.396564 - 4 8 0 -1.359666 -0.973251 -0.302758 - 5 8 0 -0.938644 1.159169 0.078023 - 6 1 0 0.897360 0.153000 1.537882 - 7 1 0 0.886954 -1.431829 0.767450 - 8 1 0 1.751107 1.201280 -0.556699 - 9 1 0 2.835965 -0.066066 -0.009722 - 10 1 0 1.749687 -0.367119 -1.353875 - 11 1 0 -1.818162 1.240563 -0.277728 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.8892475 3.9481207 3.1779545 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0119646745 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.85D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 0.000000 - Rot= 0.999921 -0.011805 0.002146 0.003809 Ang= -1.44 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15523084. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844848333 A.U. after 12 cycles - NFock= 12 Conv=0.59D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000178049 0.001573351 -0.001685635 - 2 6 0.000662665 -0.001378371 -0.000285828 - 3 6 -0.000060326 0.000080115 0.000169566 - 4 8 0.000016609 -0.000549429 0.000761655 - 5 8 -0.000330352 -0.000334696 0.000398841 - 6 1 0.000048279 0.000157075 0.000811400 - 7 1 -0.000488135 0.000043508 -0.000365490 - 8 1 0.000083683 0.000120531 0.000167512 - 9 1 0.000125337 0.000078038 0.000112222 - 10 1 0.000040489 0.000244948 -0.000076688 - 11 1 0.000079800 -0.000035069 -0.000007554 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001685635 RMS 0.000558375 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000737017 RMS 0.000290140 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 30 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.45D-03 DEPred=-1.42D-03 R= 1.02D+00 - TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 2.7941D+00 8.8799D-01 - Trust test= 1.02D+00 RLast= 2.96D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00285 0.02208 0.02354 0.04829 0.05650 - Eigenvalues --- 0.06136 0.06496 0.09735 0.11995 0.15263 - Eigenvalues --- 0.16468 0.17779 0.18432 0.21329 0.23417 - Eigenvalues --- 0.30220 0.34766 0.38184 0.40861 0.41514 - Eigenvalues --- 0.43116 0.44584 0.46688 0.52749 0.56927 - Eigenvalues --- 1.079561000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-8.52560403D-06 EMin= 2.85268343D-03 - Quartic linear search produced a step of 0.13205. - Iteration 1 RMS(Cart)= 0.00484495 RMS(Int)= 0.00008135 - Iteration 2 RMS(Cart)= 0.00003444 RMS(Int)= 0.00007548 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007548 - Iteration 1 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000212 - Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000237 - Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000268 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84748 -0.00034 0.00014 -0.00097 -0.00084 2.84664 - R2 2.24465 0.00016 -0.00006 0.00007 0.00001 2.24466 - R3 2.51946 -0.00020 0.00000 -0.00048 -0.00048 2.51898 - R4 2.89906 -0.00014 -0.00018 -0.00037 -0.00054 2.89852 - R5 2.05019 -0.00018 0.00032 -0.00084 -0.00052 2.04967 - R6 2.04366 -0.00014 -0.00006 0.00009 0.00003 2.04369 - R7 2.04742 -0.00017 -0.00014 -0.00017 -0.00030 2.04712 - R8 2.04886 -0.00013 0.00005 -0.00031 -0.00025 2.04860 - R9 2.04924 0.00025 -0.00002 0.00073 0.00071 2.04996 - R10 1.79945 0.00007 -0.00004 0.00010 0.00006 1.79951 - A1 2.19267 -0.00004 0.00023 0.00040 0.00040 2.19307 - A2 1.95989 -0.00030 0.00034 -0.00144 -0.00133 1.95856 - A3 2.13027 0.00036 0.00034 0.00109 0.00121 2.13148 - A4 1.95086 -0.00054 0.00213 -0.00223 -0.00020 1.95066 - A5 1.89138 -0.00000 -0.00173 0.00226 0.00037 1.89174 - A6 1.87080 0.00055 -0.00016 0.00165 0.00145 1.87224 - A7 1.90954 0.00074 0.00750 0.00016 0.00768 1.91721 - A8 1.93977 -0.00045 -0.00754 0.00112 -0.00637 1.93340 - A9 1.90006 -0.00029 -0.00021 -0.00296 -0.00306 1.89700 - A10 1.93904 -0.00007 -0.00007 0.00109 0.00102 1.94006 - A11 1.91883 -0.00008 -0.00018 0.00051 0.00032 1.91916 - A12 1.93803 0.00010 0.00043 -0.00146 -0.00102 1.93701 - A13 1.88805 0.00014 0.00001 0.00118 0.00119 1.88924 - A14 1.89366 -0.00005 0.00002 -0.00097 -0.00095 1.89271 - A15 1.88463 -0.00003 -0.00022 -0.00034 -0.00056 1.88407 - A16 1.88577 0.00007 -0.00012 0.00096 0.00084 1.88661 - D1 1.89187 0.00008 0.01314 0.00213 0.01527 1.90714 - D2 -2.28570 0.00065 0.02255 0.00244 0.02496 -2.26074 - D3 -0.23765 0.00060 0.02130 0.00101 0.02233 -0.21532 - D4 -1.22173 -0.00066 0.00000 0.00000 0.00000 -1.22173 - D5 0.88389 -0.00008 0.00941 0.00031 0.00968 0.89357 - D6 2.93194 -0.00013 0.00816 -0.00111 0.00705 2.93900 - D7 3.11109 0.00038 0.00711 0.00168 0.00880 3.11989 - D8 -0.00366 -0.00032 -0.00548 -0.00035 -0.00584 -0.00950 - D9 1.06974 -0.00000 0.00348 -0.00220 0.00132 1.07107 - D10 -3.12403 0.00007 0.00333 0.00030 0.00367 -3.12036 - D11 -1.03950 0.00005 0.00321 -0.00072 0.00253 -1.03697 - D12 -1.02526 -0.00014 -0.00035 -0.00371 -0.00415 -1.02941 - D13 1.06416 -0.00007 -0.00050 -0.00122 -0.00180 1.06236 - D14 -3.13450 -0.00009 -0.00062 -0.00223 -0.00294 -3.13744 - D15 -3.12405 0.00003 -0.00049 -0.00084 -0.00129 -3.12534 - D16 -1.03463 0.00010 -0.00065 0.00166 0.00105 -1.03358 - D17 1.04989 0.00008 -0.00076 0.00064 -0.00008 1.04981 - Item Value Threshold Converged? - Maximum Force 0.000608 0.000450 NO - RMS Force 0.000250 0.000300 YES - Maximum Displacement 0.014590 0.001800 NO - RMS Displacement 0.004843 0.001200 NO - Predicted change in Energy=-2.349272D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.025084 0.416683 0.532443 - 2 6 0 -1.473910 0.268530 0.547882 - 3 6 0 -2.126143 0.959487 -0.656196 - 4 8 0 0.662138 1.088372 1.276699 - 5 8 0 0.591716 -0.293260 -0.443141 - 6 1 0 -1.713293 -0.789332 0.539623 - 7 1 0 -1.829387 0.697068 1.475016 - 8 1 0 -1.786572 0.523946 -1.588132 - 9 1 0 -3.203785 0.853383 -0.604742 - 10 1 0 -1.894760 2.019246 -0.668217 - 11 1 0 1.531411 -0.142422 -0.411234 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506376 0.000000 - 3 C 2.516997 1.533829 0.000000 - 4 O 1.187822 2.401253 3.395174 0.000000 - 5 O 1.332987 2.358928 3.000254 2.207196 0.000000 - 6 H 2.115769 1.084641 2.158425 3.116365 2.554404 - 7 H 2.099076 1.081474 2.167715 2.529851 3.243734 - 8 H 2.791136 2.173833 1.083287 3.810776 2.763165 - 9 H 3.451013 2.159412 1.084075 4.305857 3.968215 - 10 H 2.774094 2.172790 1.084790 3.344691 3.403073 - 11 H 1.863369 3.181311 3.827781 2.262655 0.952259 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.760063 0.000000 - 8 H 2.501482 3.068335 0.000000 - 9 H 2.495927 2.497758 1.756155 0.000000 - 10 H 3.062666 2.519102 1.758940 1.754084 0.000000 - 11 H 3.442488 3.944318 3.583036 4.842639 4.059249 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.613124 -0.133202 0.079282 - 2 6 0 0.783317 -0.373217 0.590667 - 3 6 0 1.844526 0.134283 -0.393666 - 4 8 0 -1.364488 -0.970680 -0.301516 - 5 8 0 -0.934735 1.160405 0.079938 - 6 1 0 0.891110 0.135036 1.542772 - 7 1 0 0.887624 -1.437464 0.752169 - 8 1 0 1.755921 1.202929 -0.547471 - 9 1 0 2.836255 -0.071961 -0.007458 - 10 1 0 1.750668 -0.359751 -1.354859 - 11 1 0 -1.816110 1.246225 -0.270221 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.9024565 3.9474729 3.1749084 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0208010383 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.84D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999998 -0.001926 0.000103 0.000911 Ang= -0.24 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523084. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844872319 A.U. after 11 cycles - NFock= 11 Conv=0.70D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000059375 -0.000346213 0.000168661 - 2 6 0.000064240 0.000322786 0.000067403 - 3 6 -0.000072525 -0.000173755 -0.000152279 - 4 8 0.000058307 0.000045316 0.000013561 - 5 8 -0.000044312 0.000161756 -0.000149543 - 6 1 -0.000005134 0.000039491 0.000056755 - 7 1 -0.000016059 -0.000081921 -0.000039673 - 8 1 -0.000007151 0.000015081 0.000018529 - 9 1 0.000033919 0.000015238 -0.000002812 - 10 1 0.000006965 -0.000001488 0.000012266 - 11 1 0.000041126 0.000003709 0.000007132 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000346213 RMS 0.000109653 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000209345 RMS 0.000054834 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 30 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -2.40D-05 DEPred=-2.35D-05 R= 1.02D+00 - TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 2.7941D+00 1.2677D-01 - Trust test= 1.02D+00 RLast= 4.23D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00285 0.02167 0.02356 0.04817 0.05631 - Eigenvalues --- 0.06131 0.06497 0.09753 0.11918 0.15255 - Eigenvalues --- 0.16504 0.17777 0.18453 0.21465 0.23426 - Eigenvalues --- 0.30218 0.34770 0.38182 0.40855 0.41510 - Eigenvalues --- 0.43137 0.44579 0.46687 0.52740 0.56935 - Eigenvalues --- 1.079321000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-1.64375182D-07. - DidBck=F Rises=F RFO-DIIS coefs: 0.99931 0.00069 - Iteration 1 RMS(Cart)= 0.00026800 RMS(Int)= 0.00000006 - Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 - Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000040 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84664 -0.00002 0.00000 -0.00009 -0.00009 2.84655 - R2 2.24466 0.00007 -0.00000 0.00006 0.00006 2.24472 - R3 2.51898 0.00001 0.00000 0.00003 0.00003 2.51901 - R4 2.89852 0.00005 0.00000 0.00008 0.00008 2.89860 - R5 2.04967 -0.00004 0.00000 -0.00004 -0.00004 2.04963 - R6 2.04369 -0.00006 -0.00000 -0.00011 -0.00011 2.04358 - R7 2.04712 -0.00002 0.00000 -0.00006 -0.00006 2.04705 - R8 2.04860 -0.00004 0.00000 -0.00011 -0.00011 2.04850 - R9 2.04996 -0.00000 -0.00000 0.00003 0.00003 2.04998 - R10 1.79951 0.00004 -0.00000 0.00006 0.00006 1.79957 - A1 2.19307 0.00003 -0.00000 0.00013 0.00013 2.19320 - A2 1.95856 -0.00000 0.00000 -0.00003 -0.00002 1.95854 - A3 2.13148 -0.00003 -0.00000 -0.00010 -0.00011 2.13137 - A4 1.95066 0.00004 0.00000 0.00036 0.00036 1.95102 - A5 1.89174 -0.00002 -0.00000 -0.00008 -0.00008 1.89166 - A6 1.87224 0.00000 -0.00000 0.00014 0.00014 1.87238 - A7 1.91721 -0.00007 -0.00001 0.00015 0.00015 1.91736 - A8 1.93340 0.00007 0.00000 0.00001 0.00001 1.93341 - A9 1.89700 -0.00003 0.00000 -0.00061 -0.00061 1.89639 - A10 1.94006 0.00001 -0.00000 0.00007 0.00007 1.94012 - A11 1.91916 0.00001 -0.00000 0.00004 0.00004 1.91920 - A12 1.93701 -0.00003 0.00000 -0.00017 -0.00017 1.93684 - A13 1.88924 -0.00000 -0.00000 0.00011 0.00011 1.88934 - A14 1.89271 0.00000 0.00000 -0.00002 -0.00002 1.89269 - A15 1.88407 0.00000 0.00000 -0.00002 -0.00002 1.88405 - A16 1.88661 -0.00000 -0.00000 -0.00007 -0.00007 1.88654 - D1 1.90714 0.00007 -0.00001 -0.00014 -0.00015 1.90699 - D2 -2.26074 0.00000 -0.00002 0.00023 0.00021 -2.26053 - D3 -0.21532 -0.00004 -0.00002 -0.00046 -0.00048 -0.21579 - D4 -1.22173 0.00021 -0.00000 0.00000 -0.00000 -1.22173 - D5 0.89357 0.00014 -0.00001 0.00037 0.00036 0.89393 - D6 2.93900 0.00009 -0.00000 -0.00032 -0.00033 2.93867 - D7 3.11989 -0.00006 -0.00001 0.00016 0.00015 3.12004 - D8 -0.00950 0.00007 0.00000 0.00029 0.00030 -0.00920 - D9 1.07107 -0.00004 -0.00000 0.00017 0.00016 1.07123 - D10 -3.12036 -0.00003 -0.00000 0.00037 0.00037 -3.11999 - D11 -1.03697 -0.00004 -0.00000 0.00026 0.00026 -1.03671 - D12 -1.02941 -0.00000 0.00000 -0.00007 -0.00007 -1.02948 - D13 1.06236 0.00001 0.00000 0.00013 0.00013 1.06249 - D14 -3.13744 0.00000 0.00000 0.00002 0.00003 -3.13742 - D15 -3.12534 0.00003 0.00000 0.00058 0.00059 -3.12475 - D16 -1.03358 0.00005 -0.00000 0.00079 0.00079 -1.03278 - D17 1.04981 0.00004 0.00000 0.00068 0.00068 1.05049 - Item Value Threshold Converged? - Maximum Force 0.000065 0.000450 YES - RMS Force 0.000026 0.000300 YES - Maximum Displacement 0.000857 0.001800 YES - RMS Displacement 0.000268 0.001200 YES - Predicted change in Energy=-8.147515D-08 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5064 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1878 -DE/DX = 0.0001 ! - ! R3 R(1,5) 1.333 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5338 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0846 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0815 -DE/DX = -0.0001 ! - ! R7 R(3,8) 1.0833 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0841 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0848 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9523 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 125.6538 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 112.2174 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 122.1247 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 111.7648 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 108.3889 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 107.2715 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 109.8482 -DE/DX = -0.0001 ! - ! A8 A(3,2,7) 110.7755 -DE/DX = 0.0001 ! - ! A9 A(6,2,7) 108.6904 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.157 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 109.9596 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 110.9825 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.2452 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.4444 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 107.9492 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.0948 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 109.2714 -DE/DX = 0.0001 ! - ! D2 D(4,1,2,6) -129.5309 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) -12.3368 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) -69.9998 -DE/DX = 0.0002 ! - ! D5 D(5,1,2,6) 51.198 -DE/DX = 0.0001 ! - ! D6 D(5,1,2,7) 168.3921 -DE/DX = 0.0001 ! - ! D7 D(2,1,5,11) 178.7566 -DE/DX = -0.0001 ! - ! D8 D(4,1,5,11) -0.5441 -DE/DX = 0.0001 ! - ! D9 D(1,2,3,8) 61.3676 -DE/DX = 0.0 ! - ! D10 D(1,2,3,9) -178.7832 -DE/DX = 0.0 ! - ! D11 D(1,2,3,10) -59.4141 -DE/DX = 0.0 ! - ! D12 D(6,2,3,8) -58.9807 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 60.8685 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) -179.7623 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) -179.0687 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -59.2195 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 60.1497 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02749367 RMS(Int)= 0.02005472 - Iteration 2 RMS(Cart)= 0.00061230 RMS(Int)= 0.02004955 - Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.02004955 - Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.02004955 - Iteration 1 RMS(Cart)= 0.01563586 RMS(Int)= 0.01137895 - Iteration 2 RMS(Cart)= 0.00889502 RMS(Int)= 0.01269402 - Iteration 3 RMS(Cart)= 0.00505502 RMS(Int)= 0.01440258 - Iteration 4 RMS(Cart)= 0.00287136 RMS(Int)= 0.01558393 - Iteration 5 RMS(Cart)= 0.00163059 RMS(Int)= 0.01630702 - Iteration 6 RMS(Cart)= 0.00092587 RMS(Int)= 0.01673205 - Iteration 7 RMS(Cart)= 0.00052568 RMS(Int)= 0.01697764 - Iteration 8 RMS(Cart)= 0.00029845 RMS(Int)= 0.01711838 - Iteration 9 RMS(Cart)= 0.00016944 RMS(Int)= 0.01719870 - Iteration 10 RMS(Cart)= 0.00009620 RMS(Int)= 0.01724443 - Iteration 11 RMS(Cart)= 0.00005461 RMS(Int)= 0.01727043 - Iteration 12 RMS(Cart)= 0.00003101 RMS(Int)= 0.01728521 - Iteration 13 RMS(Cart)= 0.00001760 RMS(Int)= 0.01729360 - Iteration 14 RMS(Cart)= 0.00000999 RMS(Int)= 0.01729837 - Iteration 15 RMS(Cart)= 0.00000567 RMS(Int)= 0.01730107 - Iteration 16 RMS(Cart)= 0.00000322 RMS(Int)= 0.01730261 - Iteration 17 RMS(Cart)= 0.00000183 RMS(Int)= 0.01730348 - Iteration 18 RMS(Cart)= 0.00000104 RMS(Int)= 0.01730398 - Iteration 19 RMS(Cart)= 0.00000059 RMS(Int)= 0.01730426 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.019046 0.387351 0.570080 - 2 6 0 -1.484279 0.291752 0.582338 - 3 6 0 -2.102155 0.939266 -0.663512 - 4 8 0 0.679192 1.023369 1.325631 - 5 8 0 0.551420 -0.221611 -0.490243 - 6 1 0 -1.763052 -0.755809 0.543166 - 7 1 0 -1.822179 0.706074 1.522384 - 8 1 0 -1.749054 0.460560 -1.568964 - 9 1 0 -3.181929 0.848972 -0.630571 - 10 1 0 -1.856436 1.994693 -0.715034 - 11 1 0 1.491926 -0.072917 -0.475275 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506412 0.000000 - 3 C 2.515125 1.534010 0.000000 - 4 O 1.187926 2.401740 3.420476 0.000000 - 5 O 1.333620 2.357551 2.901572 2.205379 0.000000 - 6 H 2.117408 1.084728 2.108161 3.121263 2.590383 - 7 H 2.097278 1.081445 2.216056 2.529080 3.247343 - 8 H 2.776157 2.174098 1.083367 3.819923 2.630814 - 9 H 3.449768 2.159550 1.084042 4.331904 3.886352 - 10 H 2.784331 2.172944 1.084877 3.396645 3.280291 - 11 H 1.863864 3.179517 3.738632 2.259567 0.952306 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.760530 0.000000 - 8 H 2.437385 3.101944 0.000000 - 9 H 2.442580 2.550403 1.756296 0.000000 - 10 H 3.026062 2.582199 1.759060 1.754064 0.000000 - 11 H 3.478282 3.947247 3.461894 4.766437 3.942592 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.626334 -0.136690 0.103254 - 2 6 0 0.772710 -0.490537 0.535394 - 3 6 0 1.825559 0.147897 -0.379537 - 4 8 0 -1.431266 -0.896201 -0.328481 - 5 8 0 -0.839343 1.179655 0.123344 - 6 1 0 0.943851 -0.074480 1.522431 - 7 1 0 0.823151 -1.568895 0.599599 - 8 1 0 1.743131 1.228118 -0.376315 - 9 1 0 2.820383 -0.117754 -0.040563 - 10 1 0 1.715972 -0.201631 -1.400704 - 11 1 0 -1.713234 1.342981 -0.218015 - --------------------------------------------------------------------- - Rotational constants (GHZ): 8.9584771 4.0082924 3.1908825 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.3919674533 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.79D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999118 -0.037743 -0.004151 0.017918 Ang= -4.81 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523100. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843394406 A.U. after 12 cycles - NFock= 12 Conv=0.82D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.001089212 0.013690856 -0.010475075 - 2 6 0.001876700 -0.012990411 -0.003044692 - 3 6 -0.000622916 0.007573166 0.003318337 - 4 8 0.000169092 -0.005016753 0.004361248 - 5 8 0.001191839 -0.004573346 0.002841376 - 6 1 0.001931501 -0.002004463 0.005318843 - 7 1 -0.003090958 0.003068489 -0.003350019 - 8 1 0.000306048 -0.000242979 0.001629957 - 9 1 -0.000013911 0.000096982 0.000393554 - 10 1 -0.000579442 0.000465983 -0.001145196 - 11 1 -0.000078741 -0.000067523 0.000151669 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.013690856 RMS 0.004587128 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007599803 RMS 0.002460559 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 31 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00285 0.02154 0.02356 0.04793 0.05660 - Eigenvalues --- 0.06127 0.06510 0.09758 0.11949 0.15253 - Eigenvalues --- 0.16478 0.17764 0.18475 0.21445 0.23384 - Eigenvalues --- 0.30190 0.34770 0.38180 0.40823 0.41494 - Eigenvalues --- 0.43115 0.44578 0.46684 0.52727 0.56936 - Eigenvalues --- 1.079321000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.73540646D-03 EMin= 2.85308214D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.04528423 RMS(Int)= 0.00190802 - Iteration 2 RMS(Cart)= 0.00205154 RMS(Int)= 0.00057259 - Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00057259 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057259 - Iteration 1 RMS(Cart)= 0.00001969 RMS(Int)= 0.00001474 - Iteration 2 RMS(Cart)= 0.00001118 RMS(Int)= 0.00001645 - Iteration 3 RMS(Cart)= 0.00000635 RMS(Int)= 0.00001866 - Iteration 4 RMS(Cart)= 0.00000361 RMS(Int)= 0.00002019 - Iteration 5 RMS(Cart)= 0.00000205 RMS(Int)= 0.00002113 - Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00002168 - Iteration 7 RMS(Cart)= 0.00000066 RMS(Int)= 0.00002200 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84671 0.00047 0.00000 0.00060 0.00060 2.84731 - R2 2.24485 0.00018 0.00000 0.00020 0.00020 2.24506 - R3 2.52018 0.00018 0.00000 -0.00080 -0.00080 2.51937 - R4 2.89886 0.00029 0.00000 -0.00136 -0.00136 2.89750 - R5 2.04984 0.00125 0.00000 0.00208 0.00208 2.05192 - R6 2.04364 -0.00077 0.00000 -0.00111 -0.00111 2.04252 - R7 2.04727 -0.00116 0.00000 -0.00214 -0.00214 2.04513 - R8 2.04854 0.00002 0.00000 -0.00056 -0.00056 2.04799 - R9 2.05012 0.00038 0.00000 0.00070 0.00070 2.05082 - R10 1.79960 -0.00009 0.00000 0.00022 0.00022 1.79982 - A1 2.19368 -0.00125 0.00000 0.00215 0.00053 2.19421 - A2 1.95613 0.00193 0.00000 0.00588 0.00427 1.96040 - A3 2.12742 -0.00001 0.00000 0.00271 0.00110 2.12852 - A4 1.94826 0.00086 0.00000 0.02299 0.02231 1.97057 - A5 1.89385 -0.00270 0.00000 -0.01240 -0.01397 1.87988 - A6 1.86980 0.00279 0.00000 -0.00064 -0.00071 1.86909 - A7 1.84918 0.00632 0.00000 0.05981 0.05980 1.90898 - A8 2.00247 -0.00681 0.00000 -0.05839 -0.05793 1.94455 - A9 1.89767 -0.00049 0.00000 -0.01066 -0.00986 1.88781 - A10 1.94012 -0.00206 0.00000 0.00108 0.00108 1.94120 - A11 1.91916 -0.00046 0.00000 -0.00152 -0.00152 1.91764 - A12 1.93691 0.00233 0.00000 0.00161 0.00161 1.93852 - A13 1.88940 0.00091 0.00000 0.00196 0.00196 1.89136 - A14 1.89269 -0.00007 0.00000 -0.00112 -0.00112 1.89157 - A15 1.88397 -0.00063 0.00000 -0.00209 -0.00209 1.88188 - A16 1.88647 -0.00018 0.00000 -0.00167 -0.00167 1.88480 - D1 1.97851 -0.00110 0.00000 0.10437 0.10444 2.08295 - D2 -2.27330 0.00544 0.00000 0.18276 0.18256 -2.09074 - D3 -0.22730 0.00496 0.00000 0.16346 0.16356 -0.06375 - D4 -1.04720 -0.00760 0.00000 0.00000 0.00000 -1.04720 - D5 0.98418 -0.00106 0.00000 0.07840 0.07812 1.06230 - D6 3.03017 -0.00154 0.00000 0.05910 0.05912 3.08929 - D7 3.07079 0.00317 0.00000 0.06168 0.06174 3.13252 - D8 0.04003 -0.00295 0.00000 -0.03809 -0.03815 0.00188 - D9 1.04239 0.00084 0.00000 0.02794 0.02840 1.07079 - D10 3.13440 0.00035 0.00000 0.03009 0.03055 -3.11824 - D11 -1.06559 0.00075 0.00000 0.02753 0.02799 -1.03760 - D12 -1.01599 -0.00017 0.00000 -0.00536 -0.00607 -1.02206 - D13 1.07602 -0.00066 0.00000 -0.00321 -0.00392 1.07210 - D14 -3.12397 -0.00027 0.00000 -0.00576 -0.00648 -3.13045 - D15 -3.10960 0.00010 0.00000 0.00109 0.00134 -3.10826 - D16 -1.01760 -0.00039 0.00000 0.00324 0.00350 -1.01410 - D17 1.06560 0.00000 0.00000 0.00068 0.00094 1.06654 - Item Value Threshold Converged? - Maximum Force 0.004873 0.000450 NO - RMS Force 0.001737 0.000300 NO - Maximum Displacement 0.140814 0.001800 NO - RMS Displacement 0.044718 0.001200 NO - Predicted change in Energy=-1.498948D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.027434 0.399587 0.555773 - 2 6 0 -1.475399 0.291307 0.558238 - 3 6 0 -2.122451 0.939603 -0.671403 - 4 8 0 0.684594 0.948853 1.379102 - 5 8 0 0.575895 -0.190510 -0.506482 - 6 1 0 -1.730489 -0.763782 0.585414 - 7 1 0 -1.825148 0.746214 1.474198 - 8 1 0 -1.795575 0.459936 -1.584804 - 9 1 0 -3.200997 0.854525 -0.608092 - 10 1 0 -1.875424 1.994642 -0.731622 - 11 1 0 1.520060 -0.078676 -0.450322 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506731 0.000000 - 3 C 2.533690 1.533291 0.000000 - 4 O 1.188034 2.402448 3.476228 0.000000 - 5 O 1.333195 2.360844 2.930090 2.205763 0.000000 - 6 H 2.108222 1.085828 2.152845 3.065238 2.615394 - 7 H 2.096596 1.080855 2.174716 2.519705 3.250470 - 8 H 2.812307 2.173379 1.082234 3.895512 2.685094 - 9 H 3.461837 2.157598 1.083747 4.365279 3.920120 - 10 H 2.796866 2.173732 1.085245 3.478869 3.291587 - 11 H 1.862497 3.182272 3.788622 2.258454 0.952422 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.754703 0.000000 - 8 H 2.492301 3.072510 0.000000 - 9 H 2.491138 2.498124 1.756382 0.000000 - 10 H 3.060146 2.535103 1.757731 1.752790 0.000000 - 11 H 3.479682 3.946472 3.545502 4.814991 3.988369 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.624653 -0.130344 0.066201 - 2 6 0 0.767962 -0.497910 0.508643 - 3 6 0 1.858391 0.151673 -0.351582 - 4 8 0 -1.457419 -0.891183 -0.306691 - 5 8 0 -0.842967 1.183729 0.120599 - 6 1 0 0.882803 -0.176136 1.539320 - 7 1 0 0.835183 -1.576365 0.482875 - 8 1 0 1.809006 1.231408 -0.297126 - 9 1 0 2.836264 -0.163283 -0.006510 - 10 1 0 1.762238 -0.143243 -1.391551 - 11 1 0 -1.732611 1.346736 -0.177846 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.1056157 3.9441463 3.1268848 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.9942821432 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.77D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999958 -0.008385 0.002565 0.002472 Ang= -1.04 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15523055. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844872641 A.U. after 12 cycles - NFock= 12 Conv=0.66D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000469727 0.002127236 -0.001586251 - 2 6 -0.000100422 -0.001761758 -0.000110122 - 3 6 0.000634852 0.001078395 0.000909758 - 4 8 -0.000586594 -0.000759728 0.000415628 - 5 8 0.000041594 -0.000633051 0.000423023 - 6 1 0.000165734 -0.000079688 0.000311067 - 7 1 -0.000359840 0.000530498 -0.000035966 - 8 1 0.000122269 -0.000186989 -0.000177496 - 9 1 -0.000208211 -0.000137722 0.000032511 - 10 1 -0.000027354 -0.000138415 -0.000104597 - 11 1 -0.000151755 -0.000038779 -0.000077556 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002127236 RMS 0.000678814 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000811396 RMS 0.000335103 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 31 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.48D-03 DEPred=-1.50D-03 R= 9.86D-01 - TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 2.7941D+00 9.3076D-01 - Trust test= 9.86D-01 RLast= 3.10D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00286 0.02214 0.02349 0.04801 0.05610 - Eigenvalues --- 0.06124 0.06501 0.09817 0.11849 0.15255 - Eigenvalues --- 0.16526 0.17774 0.18397 0.21433 0.23314 - Eigenvalues --- 0.30231 0.34803 0.38197 0.40890 0.41545 - Eigenvalues --- 0.43139 0.44579 0.46700 0.52723 0.56940 - Eigenvalues --- 1.079431000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.41252871D-05 EMin= 2.85666150D-03 - Quartic linear search produced a step of 0.09982. - Iteration 1 RMS(Cart)= 0.00416689 RMS(Int)= 0.00006583 - Iteration 2 RMS(Cart)= 0.00002393 RMS(Int)= 0.00006277 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006277 - Iteration 1 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000228 - Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000255 - Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000289 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84731 -0.00018 0.00006 -0.00018 -0.00012 2.84719 - R2 2.24506 -0.00039 0.00002 -0.00046 -0.00044 2.24462 - R3 2.51937 -0.00002 -0.00008 -0.00021 -0.00029 2.51909 - R4 2.89750 -0.00049 -0.00014 -0.00111 -0.00125 2.89625 - R5 2.05192 0.00005 0.00021 -0.00045 -0.00024 2.05167 - R6 2.04252 0.00031 -0.00011 0.00084 0.00073 2.04325 - R7 2.04513 0.00027 -0.00021 0.00093 0.00072 2.04585 - R8 2.04799 0.00022 -0.00006 0.00087 0.00081 2.04880 - R9 2.05082 -0.00013 0.00007 -0.00056 -0.00049 2.05032 - R10 1.79982 -0.00016 0.00002 -0.00032 -0.00029 1.79952 - A1 2.19421 -0.00059 0.00005 -0.00167 -0.00180 2.19241 - A2 1.96040 0.00003 0.00043 -0.00029 -0.00005 1.96035 - A3 2.12852 0.00056 0.00011 0.00198 0.00191 2.13043 - A4 1.97057 -0.00078 0.00223 -0.00524 -0.00308 1.96749 - A5 1.87988 0.00005 -0.00139 0.00139 -0.00016 1.87972 - A6 1.86909 0.00052 -0.00007 0.00163 0.00153 1.87062 - A7 1.90898 0.00070 0.00597 -0.00007 0.00591 1.91489 - A8 1.94455 -0.00042 -0.00578 0.00062 -0.00512 1.93943 - A9 1.88781 -0.00005 -0.00098 0.00199 0.00109 1.88890 - A10 1.94120 -0.00017 0.00011 -0.00024 -0.00014 1.94106 - A11 1.91764 -0.00011 -0.00015 0.00045 0.00030 1.91794 - A12 1.93852 0.00020 0.00016 0.00003 0.00019 1.93871 - A13 1.89136 0.00006 0.00020 -0.00097 -0.00077 1.89059 - A14 1.89157 -0.00002 -0.00011 -0.00002 -0.00013 1.89144 - A15 1.88188 0.00003 -0.00021 0.00075 0.00054 1.88242 - A16 1.88480 0.00012 -0.00017 0.00147 0.00131 1.88610 - D1 2.08295 0.00001 0.01042 0.00281 0.01324 2.09619 - D2 -2.09074 0.00043 0.01822 0.00041 0.01860 -2.07214 - D3 -0.06375 0.00067 0.01633 0.00423 0.02057 -0.04318 - D4 -1.04720 -0.00081 0.00000 0.00000 0.00000 -1.04719 - D5 1.06230 -0.00039 0.00780 -0.00240 0.00537 1.06766 - D6 3.08929 -0.00015 0.00590 0.00142 0.00733 3.09663 - D7 3.13252 0.00037 0.00616 -0.00031 0.00587 3.13839 - D8 0.00188 -0.00040 -0.00381 -0.00298 -0.00680 -0.00492 - D9 1.07079 0.00010 0.00283 -0.00302 -0.00015 1.07064 - D10 -3.11824 0.00000 0.00305 -0.00409 -0.00100 -3.11925 - D11 -1.03760 0.00010 0.00279 -0.00286 -0.00002 -1.03762 - D12 -1.02206 0.00006 -0.00061 -0.00134 -0.00201 -1.02408 - D13 1.07210 -0.00004 -0.00039 -0.00241 -0.00287 1.06923 - D14 -3.13045 0.00006 -0.00065 -0.00117 -0.00189 -3.13234 - D15 -3.10826 -0.00007 0.00013 -0.00416 -0.00399 -3.11225 - D16 -1.01410 -0.00017 0.00035 -0.00523 -0.00484 -1.01895 - D17 1.06654 -0.00007 0.00009 -0.00399 -0.00386 1.06267 - Item Value Threshold Converged? - Maximum Force 0.000783 0.000450 NO - RMS Force 0.000281 0.000300 YES - Maximum Displacement 0.013301 0.001800 NO - RMS Displacement 0.004171 0.001200 NO - Predicted change in Energy=-1.874706D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.026867 0.401980 0.553622 - 2 6 0 -1.475686 0.290803 0.558536 - 3 6 0 -2.121459 0.939042 -0.670982 - 4 8 0 0.683243 0.941814 1.383455 - 5 8 0 0.574596 -0.186786 -0.509558 - 6 1 0 -1.728488 -0.764540 0.591455 - 7 1 0 -1.827001 0.751343 1.471533 - 8 1 0 -1.793125 0.459712 -1.584489 - 9 1 0 -3.200448 0.852714 -0.609572 - 10 1 0 -1.874998 1.993976 -0.730672 - 11 1 0 1.518998 -0.078359 -0.453329 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506668 0.000000 - 3 C 2.530493 1.532629 0.000000 - 4 O 1.187802 2.401100 3.476646 0.000000 - 5 O 1.333043 2.360630 2.926134 2.206590 0.000000 - 6 H 2.107954 1.085699 2.156470 3.058652 2.617293 - 7 H 2.097961 1.081241 2.170785 2.519000 3.251534 - 8 H 2.808420 2.172983 1.082615 3.895319 2.679467 - 9 H 3.460021 2.157551 1.084178 4.366137 3.916826 - 10 H 2.793018 2.173087 1.084985 3.481547 3.287115 - 11 H 1.863096 3.182496 3.786212 2.261197 0.952267 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.755603 0.000000 - 8 H 2.497540 3.070092 0.000000 - 9 H 2.494924 2.495522 1.756551 0.000000 - 10 H 3.062498 2.529060 1.757746 1.753272 0.000000 - 11 H 3.479738 3.948316 3.541074 4.812949 3.986314 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.623633 -0.129426 0.061796 - 2 6 0 0.766999 -0.501374 0.506593 - 3 6 0 1.857255 0.152309 -0.349556 - 4 8 0 -1.459202 -0.889889 -0.304802 - 5 8 0 -0.839868 1.184593 0.121800 - 6 1 0 0.877262 -0.189600 1.540702 - 7 1 0 0.836517 -1.579731 0.469246 - 8 1 0 1.807344 1.232130 -0.289963 - 9 1 0 2.835579 -0.163204 -0.004918 - 10 1 0 1.761935 -0.137480 -1.390771 - 11 1 0 -1.729802 1.351202 -0.173276 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.1081657 3.9499913 3.1277999 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0345611688 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.76D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999999 -0.001369 0.000003 0.000471 Ang= -0.17 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523027. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844890776 A.U. after 11 cycles - NFock= 11 Conv=0.53D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000006438 0.000115742 0.000025262 - 2 6 -0.000047040 -0.000155403 -0.000209822 - 3 6 -0.000152604 0.000067598 0.000132383 - 4 8 0.000051956 0.000034191 -0.000000104 - 5 8 -0.000006188 -0.000083879 0.000064392 - 6 1 -0.000014358 -0.000036220 -0.000024629 - 7 1 0.000088631 0.000036728 0.000059791 - 8 1 0.000004970 -0.000008437 -0.000038858 - 9 1 0.000048042 0.000005287 -0.000023248 - 10 1 0.000016375 0.000013577 -0.000017522 - 11 1 0.000003778 0.000010816 0.000032356 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000209822 RMS 0.000070980 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000170774 RMS 0.000051778 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 31 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.81D-05 DEPred=-1.87D-05 R= 9.67D-01 - TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 2.7941D+00 1.0676D-01 - Trust test= 9.67D-01 RLast= 3.56D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00286 0.02077 0.02340 0.04826 0.05615 - Eigenvalues --- 0.06125 0.06502 0.09889 0.12033 0.15257 - Eigenvalues --- 0.16815 0.17772 0.18439 0.22203 0.23266 - Eigenvalues --- 0.30209 0.34836 0.38185 0.41030 0.41624 - Eigenvalues --- 0.43170 0.44582 0.46677 0.52805 0.56927 - Eigenvalues --- 1.079771000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-4.76620645D-07. - DidBck=F Rises=F RFO-DIIS coefs: 0.98713 0.01287 - Iteration 1 RMS(Cart)= 0.00086190 RMS(Int)= 0.00000037 - Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000013 - Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000039 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84719 0.00006 0.00000 0.00016 0.00016 2.84735 - R2 2.24462 0.00004 0.00001 0.00007 0.00007 2.24469 - R3 2.51909 -0.00005 0.00000 -0.00009 -0.00008 2.51900 - R4 2.89625 0.00003 0.00002 -0.00006 -0.00005 2.89620 - R5 2.05167 0.00004 0.00000 0.00005 0.00006 2.05173 - R6 2.04325 0.00004 -0.00001 0.00013 0.00012 2.04337 - R7 2.04585 0.00004 -0.00001 0.00010 0.00009 2.04593 - R8 2.04880 -0.00005 -0.00001 -0.00012 -0.00013 2.04867 - R9 2.05032 0.00002 0.00001 0.00003 0.00004 2.05036 - R10 1.79952 0.00001 0.00000 0.00004 0.00004 1.79957 - A1 2.19241 0.00002 0.00002 -0.00003 -0.00001 2.19240 - A2 1.96035 0.00003 0.00000 0.00019 0.00019 1.96054 - A3 2.13043 -0.00005 -0.00002 -0.00016 -0.00018 2.13025 - A4 1.96749 0.00017 0.00004 0.00078 0.00082 1.96831 - A5 1.87972 -0.00002 0.00000 0.00004 0.00004 1.87976 - A6 1.87062 -0.00014 -0.00002 -0.00106 -0.00108 1.86954 - A7 1.91489 -0.00002 -0.00008 -0.00006 -0.00014 1.91475 - A8 1.93943 -0.00003 0.00007 0.00015 0.00022 1.93965 - A9 1.88890 0.00004 -0.00001 0.00012 0.00010 1.88900 - A10 1.94106 0.00001 0.00000 0.00000 0.00001 1.94107 - A11 1.91794 0.00003 -0.00000 0.00008 0.00008 1.91802 - A12 1.93871 0.00000 -0.00000 0.00010 0.00010 1.93880 - A13 1.89059 -0.00002 0.00001 -0.00010 -0.00009 1.89050 - A14 1.89144 -0.00002 0.00000 -0.00017 -0.00017 1.89127 - A15 1.88242 -0.00001 -0.00001 0.00008 0.00007 1.88249 - A16 1.88610 -0.00006 -0.00002 -0.00033 -0.00035 1.88576 - D1 2.09619 -0.00005 -0.00017 0.00008 -0.00009 2.09609 - D2 -2.07214 0.00001 -0.00024 0.00052 0.00028 -2.07187 - D3 -0.04318 -0.00003 -0.00026 0.00013 -0.00013 -0.04331 - D4 -1.04719 -0.00011 -0.00000 0.00000 -0.00000 -1.04720 - D5 1.06766 -0.00004 -0.00007 0.00044 0.00037 1.06803 - D6 3.09663 -0.00008 -0.00009 0.00005 -0.00005 3.09658 - D7 3.13839 0.00003 -0.00008 0.00044 0.00036 3.13875 - D8 -0.00492 -0.00002 0.00009 0.00036 0.00045 -0.00447 - D9 1.07064 0.00005 0.00000 0.00112 0.00112 1.07176 - D10 -3.11925 0.00005 0.00001 0.00105 0.00106 -3.11818 - D11 -1.03762 0.00006 0.00000 0.00126 0.00126 -1.03636 - D12 -1.02408 -0.00002 0.00003 0.00060 0.00062 -1.02345 - D13 1.06923 -0.00002 0.00004 0.00053 0.00057 1.06979 - D14 -3.13234 -0.00001 0.00002 0.00074 0.00077 -3.13157 - D15 -3.11225 -0.00003 0.00005 0.00040 0.00045 -3.11180 - D16 -1.01895 -0.00003 0.00006 0.00033 0.00039 -1.01855 - D17 1.06267 -0.00002 0.00005 0.00054 0.00059 1.06327 - Item Value Threshold Converged? - Maximum Force 0.000170 0.000450 YES - RMS Force 0.000045 0.000300 YES - Maximum Displacement 0.003002 0.001800 NO - RMS Displacement 0.000862 0.001200 YES - Predicted change in Energy=-2.387772D-07 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.027066 0.401848 0.553638 - 2 6 0 -1.475581 0.290764 0.558005 - 3 6 0 -2.122017 0.939086 -0.671090 - 4 8 0 0.683200 0.941482 1.383848 - 5 8 0 0.575333 -0.186548 -0.509414 - 6 1 0 -1.728515 -0.764580 0.590897 - 7 1 0 -1.826090 0.751281 1.471396 - 8 1 0 -1.794714 0.459356 -1.584812 - 9 1 0 -3.200942 0.853371 -0.608856 - 10 1 0 -1.874950 1.993864 -0.731388 - 11 1 0 1.519710 -0.078224 -0.452223 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506754 0.000000 - 3 C 2.531234 1.532604 0.000000 - 4 O 1.187840 2.401205 3.477358 0.000000 - 5 O 1.332999 2.360817 2.927267 2.206475 0.000000 - 6 H 2.108081 1.085729 2.156369 3.058723 2.617732 - 7 H 2.097277 1.081303 2.170965 2.518011 3.251149 - 8 H 2.809832 2.173001 1.082662 3.896850 2.681565 - 9 H 3.460535 2.157536 1.084111 4.366370 3.918108 - 10 H 2.793471 2.173150 1.085005 3.482222 3.287455 - 11 H 1.862851 3.182528 3.787480 2.260687 0.952289 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.755743 0.000000 - 8 H 2.497220 3.070279 0.000000 - 9 H 2.495037 2.495614 1.756478 0.000000 - 10 H 3.062498 2.529557 1.757694 1.753280 0.000000 - 11 H 3.479964 3.947502 3.543608 4.814245 3.986879 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.623755 -0.129354 0.061786 - 2 6 0 0.767112 -0.500964 0.506422 - 3 6 0 1.857947 0.152222 -0.349323 - 4 8 0 -1.459226 -0.890075 -0.304624 - 5 8 0 -0.840476 1.184553 0.121519 - 6 1 0 0.877414 -0.189337 1.540603 - 7 1 0 0.835725 -1.579436 0.468913 - 8 1 0 1.809043 1.232099 -0.289068 - 9 1 0 2.835960 -0.164298 -0.004933 - 10 1 0 1.762344 -0.136672 -1.390782 - 11 1 0 -1.730694 1.350402 -0.173202 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.1102417 3.9482688 3.1266590 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0237072695 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.77D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 1.000000 0.000044 0.000036 -0.000034 Ang= 0.01 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523013. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844891002 A.U. after 9 cycles - NFock= 9 Conv=0.41D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000008223 0.000164377 -0.000062336 - 2 6 -0.000006761 -0.000140983 -0.000034656 - 3 6 -0.000014004 0.000096661 0.000075413 - 4 8 -0.000022421 -0.000002328 -0.000011356 - 5 8 0.000022354 -0.000100264 0.000063208 - 6 1 0.000001875 -0.000015896 -0.000005117 - 7 1 0.000000945 0.000004600 0.000001957 - 8 1 0.000007575 -0.000004801 -0.000014266 - 9 1 0.000008660 -0.000002859 -0.000001758 - 10 1 0.000002195 0.000002676 -0.000005190 - 11 1 -0.000008640 -0.000001184 -0.000005901 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000164377 RMS 0.000050253 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000117679 RMS 0.000028312 - Search for a local minimum. - Step number 4 out of a maximum of 53 on scan point 31 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - DE= -2.25D-07 DEPred=-2.39D-07 R= 9.44D-01 - Trust test= 9.44D-01 RLast= 2.97D-03 DXMaxT set to 1.66D+00 - ITU= 0 1 1 0 - Eigenvalues --- 0.00291 0.02167 0.02342 0.04782 0.05612 - Eigenvalues --- 0.06124 0.06435 0.09769 0.11960 0.15180 - Eigenvalues --- 0.16997 0.17784 0.18418 0.22534 0.23933 - Eigenvalues --- 0.30156 0.34866 0.38200 0.40412 0.41672 - Eigenvalues --- 0.43215 0.44528 0.46563 0.53247 0.56895 - Eigenvalues --- 1.082821000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 - RFO step: Lambda=-6.99603701D-09. - DidBck=F Rises=F RFO-DIIS coefs: 0.81772 0.17542 0.00685 - Iteration 1 RMS(Cart)= 0.00011942 RMS(Int)= 0.00000006 - Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 - Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000025 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84735 0.00000 -0.00003 0.00005 0.00002 2.84738 - R2 2.24469 -0.00002 -0.00001 -0.00000 -0.00001 2.24468 - R3 2.51900 0.00000 0.00002 -0.00002 0.00000 2.51900 - R4 2.89620 -0.00001 0.00002 -0.00003 -0.00001 2.89619 - R5 2.05173 0.00001 -0.00001 0.00004 0.00003 2.05176 - R6 2.04337 0.00000 -0.00003 0.00003 0.00000 2.04337 - R7 2.04593 0.00002 -0.00002 0.00005 0.00003 2.04597 - R8 2.04867 -0.00001 0.00002 -0.00003 -0.00001 2.04866 - R9 2.05036 0.00000 -0.00000 0.00001 0.00001 2.05037 - R10 1.79957 -0.00001 -0.00001 -0.00001 -0.00002 1.79955 - A1 2.19240 -0.00002 0.00001 -0.00008 -0.00006 2.19234 - A2 1.96054 0.00001 -0.00003 0.00007 0.00004 1.96058 - A3 2.13025 0.00001 0.00002 0.00000 0.00002 2.13027 - A4 1.96831 -0.00002 -0.00013 0.00004 -0.00009 1.96822 - A5 1.87976 -0.00000 -0.00001 -0.00001 -0.00002 1.87975 - A6 1.86954 0.00001 0.00019 -0.00017 0.00002 1.86956 - A7 1.91475 0.00005 -0.00002 -0.00000 -0.00001 1.91474 - A8 1.93965 -0.00004 -0.00000 0.00005 0.00004 1.93969 - A9 1.88900 0.00000 -0.00003 0.00009 0.00006 1.88907 - A10 1.94107 -0.00000 -0.00000 -0.00002 -0.00002 1.94105 - A11 1.91802 -0.00000 -0.00002 0.00003 0.00002 1.91804 - A12 1.93880 0.00001 -0.00002 0.00005 0.00003 1.93883 - A13 1.89050 0.00000 0.00002 -0.00003 -0.00001 1.89048 - A14 1.89127 -0.00000 0.00003 -0.00007 -0.00003 1.89124 - A15 1.88249 0.00000 -0.00002 0.00004 0.00002 1.88251 - A16 1.88576 0.00001 0.00005 -0.00002 0.00004 1.88580 - D1 2.09609 -0.00005 -0.00007 -0.00005 -0.00012 2.09597 - D2 -2.07187 0.00000 -0.00018 -0.00003 -0.00021 -2.07208 - D3 -0.04331 0.00001 -0.00012 -0.00002 -0.00014 -0.04345 - D4 -1.04720 -0.00012 0.00000 0.00000 -0.00000 -1.04720 - D5 1.06803 -0.00006 -0.00010 0.00002 -0.00009 1.06794 - D6 3.09658 -0.00006 -0.00004 0.00003 -0.00001 3.09657 - D7 3.13875 0.00003 -0.00011 -0.00004 -0.00015 3.13860 - D8 -0.00447 -0.00003 -0.00003 0.00001 -0.00003 -0.00450 - D9 1.07176 0.00002 -0.00020 -0.00002 -0.00022 1.07153 - D10 -3.11818 0.00002 -0.00019 -0.00006 -0.00024 -3.11843 - D11 -1.03636 0.00002 -0.00023 0.00004 -0.00019 -1.03655 - D12 -1.02345 -0.00001 -0.00010 -0.00003 -0.00013 -1.02359 - D13 1.06979 -0.00001 -0.00008 -0.00007 -0.00015 1.06964 - D14 -3.13157 -0.00000 -0.00013 0.00003 -0.00010 -3.13167 - D15 -3.11180 -0.00001 -0.00005 -0.00017 -0.00023 -3.11203 - D16 -1.01855 -0.00002 -0.00004 -0.00021 -0.00025 -1.01880 - D17 1.06327 -0.00001 -0.00008 -0.00011 -0.00019 1.06308 - Item Value Threshold Converged? - Maximum Force 0.000021 0.000450 YES - RMS Force 0.000008 0.000300 YES - Maximum Displacement 0.000427 0.001800 YES - RMS Displacement 0.000119 0.001200 YES - Predicted change in Energy=-5.832471D-09 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5068 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1878 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.333 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5326 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0857 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0813 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.0827 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0841 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.085 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9523 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 125.6151 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 112.3306 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 122.0542 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 112.776 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 107.7026 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 107.1168 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 109.7073 -DE/DX = 0.0001 ! - ! A8 A(3,2,7) 111.1337 -DE/DX = 0.0 ! - ! A9 A(6,2,7) 108.232 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.2152 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 109.8945 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.0853 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.3175 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.3617 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 107.8588 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 108.046 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 120.0974 -DE/DX = -0.0001 ! - ! D2 D(4,1,2,6) -118.7091 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) -2.4817 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) -59.9999 -DE/DX = -0.0001 ! - ! D5 D(5,1,2,6) 61.1936 -DE/DX = -0.0001 ! - ! D6 D(5,1,2,7) 177.4211 -DE/DX = -0.0001 ! - ! D7 D(2,1,5,11) 179.8371 -DE/DX = 0.0 ! - ! D8 D(4,1,5,11) -0.2562 -DE/DX = 0.0 ! - ! D9 D(1,2,3,8) 61.4071 -DE/DX = 0.0 ! - ! D10 D(1,2,3,9) -178.6588 -DE/DX = 0.0 ! - ! D11 D(1,2,3,10) -59.3791 -DE/DX = 0.0 ! - ! D12 D(6,2,3,8) -58.6395 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 61.2945 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) -179.4258 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) -178.2929 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -58.3589 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 60.9208 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02676633 RMS(Int)= 0.02006556 - Iteration 2 RMS(Cart)= 0.00058847 RMS(Int)= 0.02006065 - Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.02006065 - Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.02006065 - Iteration 1 RMS(Cart)= 0.01521082 RMS(Int)= 0.01139829 - Iteration 2 RMS(Cart)= 0.00865428 RMS(Int)= 0.01271519 - Iteration 3 RMS(Cart)= 0.00492129 RMS(Int)= 0.01442848 - Iteration 4 RMS(Cart)= 0.00279794 RMS(Int)= 0.01561479 - Iteration 5 RMS(Cart)= 0.00159060 RMS(Int)= 0.01634191 - Iteration 6 RMS(Cart)= 0.00090421 RMS(Int)= 0.01676988 - Iteration 7 RMS(Cart)= 0.00051400 RMS(Int)= 0.01701749 - Iteration 8 RMS(Cart)= 0.00029219 RMS(Int)= 0.01715958 - Iteration 9 RMS(Cart)= 0.00016609 RMS(Int)= 0.01724078 - Iteration 10 RMS(Cart)= 0.00009442 RMS(Int)= 0.01728706 - Iteration 11 RMS(Cart)= 0.00005367 RMS(Int)= 0.01731342 - Iteration 12 RMS(Cart)= 0.00003051 RMS(Int)= 0.01732841 - Iteration 13 RMS(Cart)= 0.00001734 RMS(Int)= 0.01733694 - Iteration 14 RMS(Cart)= 0.00000986 RMS(Int)= 0.01734179 - Iteration 15 RMS(Cart)= 0.00000560 RMS(Int)= 0.01734455 - Iteration 16 RMS(Cart)= 0.00000319 RMS(Int)= 0.01734611 - Iteration 17 RMS(Cart)= 0.00000181 RMS(Int)= 0.01734700 - Iteration 18 RMS(Cart)= 0.00000103 RMS(Int)= 0.01734751 - Iteration 19 RMS(Cart)= 0.00000059 RMS(Int)= 0.01734780 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.020916 0.367987 0.584639 - 2 6 0 -1.484993 0.314474 0.589138 - 3 6 0 -2.100122 0.919328 -0.677749 - 4 8 0 0.698219 0.868435 1.422458 - 5 8 0 0.539164 -0.110636 -0.547085 - 6 1 0 -1.780287 -0.730459 0.591933 - 7 1 0 -1.813656 0.763056 1.516525 - 8 1 0 -1.764479 0.396308 -1.564442 - 9 1 0 -3.181167 0.852155 -0.631206 - 10 1 0 -1.835875 1.966936 -0.778297 - 11 1 0 1.484781 -0.005883 -0.505913 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.506866 0.000000 - 3 C 2.529111 1.532721 0.000000 - 4 O 1.187910 2.401605 3.499167 0.000000 - 5 O 1.333589 2.359858 2.836147 2.205217 0.000000 - 6 H 2.109733 1.085860 2.106225 3.064185 2.657329 - 7 H 2.095268 1.081339 2.218405 2.515844 3.249244 - 8 H 2.794099 2.173181 1.082789 3.899918 2.568809 - 9 H 3.459196 2.157625 1.084129 4.389469 3.843814 - 10 H 2.803909 2.173391 1.085090 3.531524 3.163950 - 11 H 1.863326 3.181402 3.706356 2.258701 0.952292 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.756865 0.000000 - 8 H 2.433065 3.103109 0.000000 - 9 H 2.441966 2.547700 1.756625 0.000000 - 10 H 3.025981 2.591530 1.757839 1.753335 0.000000 - 11 H 3.520078 3.944770 3.440921 4.745840 3.872076 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.635785 -0.130539 0.086520 - 2 6 0 0.752743 -0.594493 0.443423 - 3 6 0 1.842282 0.157686 -0.328825 - 4 8 0 -1.516667 -0.822734 -0.308503 - 5 8 0 -0.754190 1.196575 0.143161 - 6 1 0 0.920556 -0.365093 1.491424 - 7 1 0 0.766450 -1.669160 0.324276 - 8 1 0 1.799902 1.221276 -0.130300 - 9 1 0 2.820492 -0.205228 -0.034317 - 10 1 0 1.738912 0.005218 -1.398165 - 11 1 0 -1.634897 1.426332 -0.136888 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.2088633 4.0057887 3.1338178 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.3904745724 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.69D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999458 -0.028568 -0.003673 0.015921 Ang= -3.77 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523099. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843270347 A.U. after 12 cycles - NFock= 12 Conv=0.78D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000672602 0.015500131 -0.008714919 - 2 6 0.001606944 -0.014109354 -0.003677327 - 3 6 -0.000805399 0.008028924 0.003268494 - 4 8 0.000013671 -0.005549360 0.003469046 - 5 8 0.001383022 -0.005124664 0.002603958 - 6 1 0.001705469 -0.001798387 0.005414010 - 7 1 -0.002881757 0.002892169 -0.003307691 - 8 1 0.000264752 -0.000147082 0.001586121 - 9 1 -0.000036405 0.000085007 0.000365885 - 10 1 -0.000529481 0.000327850 -0.001175805 - 11 1 -0.000048213 -0.000105234 0.000168229 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.015500131 RMS 0.004776972 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007931799 RMS 0.002523498 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 32 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00291 0.02164 0.02344 0.04760 0.05646 - Eigenvalues --- 0.06122 0.06457 0.09772 0.11964 0.15177 - Eigenvalues --- 0.16976 0.17772 0.18439 0.22496 0.23911 - Eigenvalues --- 0.30138 0.34863 0.38196 0.40397 0.41655 - Eigenvalues --- 0.43196 0.44527 0.46558 0.53236 0.56896 - Eigenvalues --- 1.082801000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.76299051D-03 EMin= 2.90761500D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.04554317 RMS(Int)= 0.00195412 - Iteration 2 RMS(Cart)= 0.00214989 RMS(Int)= 0.00058413 - Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00058412 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058412 - Iteration 1 RMS(Cart)= 0.00002511 RMS(Int)= 0.00001945 - Iteration 2 RMS(Cart)= 0.00001428 RMS(Int)= 0.00002171 - Iteration 3 RMS(Cart)= 0.00000812 RMS(Int)= 0.00002463 - Iteration 4 RMS(Cart)= 0.00000462 RMS(Int)= 0.00002666 - Iteration 5 RMS(Cart)= 0.00000263 RMS(Int)= 0.00002790 - Iteration 6 RMS(Cart)= 0.00000150 RMS(Int)= 0.00002863 - Iteration 7 RMS(Cart)= 0.00000085 RMS(Int)= 0.00002906 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84756 0.00085 0.00000 0.00196 0.00196 2.84952 - R2 2.24482 0.00012 0.00000 -0.00004 -0.00004 2.24478 - R3 2.52012 0.00004 0.00000 -0.00184 -0.00184 2.51828 - R4 2.89642 0.00037 0.00000 -0.00311 -0.00311 2.89331 - R5 2.05198 0.00128 0.00000 0.00246 0.00246 2.05444 - R6 2.04343 -0.00076 0.00000 0.00016 0.00016 2.04360 - R7 2.04617 -0.00115 0.00000 -0.00099 -0.00099 2.04518 - R8 2.04871 0.00005 0.00000 0.00018 0.00018 2.04889 - R9 2.05052 0.00030 0.00000 0.00014 0.00014 2.05066 - R10 1.79957 -0.00005 0.00000 -0.00013 -0.00013 1.79944 - A1 2.19279 -0.00157 0.00000 -0.00244 -0.00413 2.18866 - A2 1.95860 0.00263 0.00000 0.00910 0.00741 1.96601 - A3 2.12722 -0.00046 0.00000 0.00297 0.00128 2.12850 - A4 1.96556 0.00161 0.00000 0.02266 0.02198 1.98754 - A5 1.88174 -0.00275 0.00000 -0.01277 -0.01430 1.86743 - A6 1.86667 0.00240 0.00000 -0.00208 -0.00219 1.86448 - A7 1.84704 0.00619 0.00000 0.05954 0.05955 1.90659 - A8 2.00776 -0.00696 0.00000 -0.05719 -0.05675 1.95101 - A9 1.89056 -0.00048 0.00000 -0.00918 -0.00840 1.88216 - A10 1.94104 -0.00196 0.00000 0.00061 0.00061 1.94165 - A11 1.91798 -0.00045 0.00000 -0.00136 -0.00136 1.91663 - A12 1.93891 0.00229 0.00000 0.00293 0.00293 1.94183 - A13 1.89054 0.00085 0.00000 0.00052 0.00052 1.89106 - A14 1.89123 -0.00012 0.00000 -0.00206 -0.00206 1.88917 - A15 1.88245 -0.00059 0.00000 -0.00073 -0.00073 1.88172 - A16 1.88569 -0.00020 0.00000 -0.00160 -0.00160 1.88410 - D1 2.16733 -0.00123 0.00000 0.10692 0.10692 2.27425 - D2 -2.08473 0.00551 0.00000 0.18451 0.18425 -1.90048 - D3 -0.05484 0.00481 0.00000 0.16640 0.16646 0.11162 - D4 -0.87267 -0.00793 0.00000 0.00000 0.00001 -0.87266 - D5 1.15846 -0.00118 0.00000 0.07759 0.07733 1.23579 - D6 -3.09484 -0.00189 0.00000 0.05948 0.05955 -3.03529 - D7 3.08923 0.00330 0.00000 0.06259 0.06278 -3.13117 - D8 0.04486 -0.00302 0.00000 -0.03935 -0.03955 0.00531 - D9 1.04186 0.00103 0.00000 0.02743 0.02787 1.06973 - D10 3.13512 0.00054 0.00000 0.02757 0.02802 -3.12005 - D11 -1.06626 0.00096 0.00000 0.02764 0.02808 -1.03818 - D12 -1.00989 -0.00032 0.00000 -0.00609 -0.00680 -1.01669 - D13 1.08337 -0.00081 0.00000 -0.00595 -0.00665 1.07672 - D14 -3.11800 -0.00040 0.00000 -0.00588 -0.00659 -3.12459 - D15 -3.09624 0.00007 0.00000 -0.00236 -0.00209 -3.09834 - D16 -1.00298 -0.00042 0.00000 -0.00221 -0.00195 -1.00493 - D17 1.07882 -0.00000 0.00000 -0.00215 -0.00188 1.07694 - Item Value Threshold Converged? - Maximum Force 0.004925 0.000450 NO - RMS Force 0.001746 0.000300 NO - Maximum Displacement 0.152930 0.001800 NO - RMS Displacement 0.044970 0.001200 NO - Predicted change in Energy=-1.519767D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.029568 0.382256 0.570920 - 2 6 0 -1.476784 0.314079 0.565905 - 3 6 0 -2.120429 0.919700 -0.684350 - 4 8 0 0.697091 0.787508 1.466051 - 5 8 0 0.567652 -0.075797 -0.558912 - 6 1 0 -1.747576 -0.736545 0.635097 - 7 1 0 -1.815316 0.803624 1.468802 - 8 1 0 -1.809150 0.395765 -1.578718 - 9 1 0 -3.200176 0.855655 -0.609587 - 10 1 0 -1.856803 1.966541 -0.794815 - 11 1 0 1.514422 -0.011088 -0.480393 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507902 0.000000 - 3 C 2.546965 1.531076 0.000000 - 4 O 1.187888 2.400027 3.546847 0.000000 - 5 O 1.332617 2.365784 2.869238 2.205114 0.000000 - 6 H 2.100970 1.087165 2.150140 2.998270 2.687476 - 7 H 2.094597 1.081425 2.177758 2.512460 3.250160 - 8 H 2.828782 2.171762 1.082265 3.962995 2.628985 - 9 H 3.471159 2.155265 1.084225 4.416063 3.881584 - 10 H 2.816662 2.174076 1.085163 3.608880 3.178801 - 11 H 1.861389 3.185559 3.757673 2.257084 0.952221 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.752648 0.000000 - 8 H 2.487346 3.074698 0.000000 - 9 H 2.488852 2.498048 1.756607 0.000000 - 10 H 3.059943 2.545203 1.756164 1.753005 0.000000 - 11 H 3.522958 3.943383 3.523915 4.795348 3.921102 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.633851 -0.123506 0.048803 - 2 6 0 0.750488 -0.593732 0.417936 - 3 6 0 1.873138 0.160902 -0.299268 - 4 8 0 -1.533824 -0.825201 -0.280969 - 5 8 0 -0.766036 1.199777 0.134356 - 6 1 0 0.856491 -0.458059 1.491380 - 7 1 0 0.785624 -1.654991 0.213059 - 8 1 0 1.856136 1.214913 -0.054183 - 9 1 0 2.834863 -0.242884 -0.003320 - 10 1 0 1.788521 0.061247 -1.376527 - 11 1 0 -1.661407 1.421182 -0.102319 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.3457827 3.9459982 3.0752741 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0107914108 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.69D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999977 -0.006215 0.002628 0.000630 Ang= -0.78 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15523070. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844759363 A.U. after 12 cycles - NFock= 12 Conv=0.67D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000132942 0.002156718 -0.001148948 - 2 6 0.000460931 -0.002199999 -0.000320340 - 3 6 0.000115283 0.001150531 0.000424286 - 4 8 -0.000162827 -0.000469470 0.000430326 - 5 8 -0.000152832 -0.000881035 0.000294449 - 6 1 0.000119646 0.000218449 0.000634047 - 7 1 -0.000412912 0.000132659 -0.000346543 - 8 1 0.000045785 -0.000040826 0.000051382 - 9 1 0.000023838 -0.000022440 0.000029408 - 10 1 -0.000006104 -0.000055621 -0.000006968 - 11 1 0.000102134 0.000011034 -0.000041098 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002199999 RMS 0.000669139 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001092136 RMS 0.000330304 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 32 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.49D-03 DEPred=-1.52D-03 R= 9.80D-01 - TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 2.7941D+00 9.4041D-01 - Trust test= 9.80D-01 RLast= 3.13D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00291 0.02237 0.02338 0.04780 0.05603 - Eigenvalues --- 0.06118 0.06434 0.09828 0.11826 0.15177 - Eigenvalues --- 0.17034 0.17771 0.18369 0.22634 0.23769 - Eigenvalues --- 0.30152 0.34868 0.38202 0.40455 0.41686 - Eigenvalues --- 0.43230 0.44529 0.46573 0.53237 0.56893 - Eigenvalues --- 1.082821000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-6.99293859D-06 EMin= 2.90815063D-03 - Quartic linear search produced a step of 0.09441. - Iteration 1 RMS(Cart)= 0.00389068 RMS(Int)= 0.00006174 - Iteration 2 RMS(Cart)= 0.00001842 RMS(Int)= 0.00005976 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005976 - Iteration 1 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000251 - Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000280 - Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000317 - Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000343 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84952 -0.00031 0.00018 -0.00107 -0.00088 2.84864 - R2 2.24478 0.00007 -0.00000 0.00003 0.00002 2.24481 - R3 2.51828 0.00006 -0.00017 0.00003 -0.00014 2.51814 - R4 2.89331 -0.00007 -0.00029 0.00011 -0.00018 2.89313 - R5 2.05444 -0.00020 0.00023 -0.00093 -0.00070 2.05374 - R6 2.04360 -0.00010 0.00002 -0.00002 -0.00000 2.04360 - R7 2.04518 -0.00001 -0.00009 0.00002 -0.00008 2.04511 - R8 2.04889 -0.00002 0.00002 0.00005 0.00007 2.04896 - R9 2.05066 -0.00005 0.00001 -0.00014 -0.00013 2.05053 - R10 1.79944 0.00010 -0.00001 0.00016 0.00015 1.79958 - A1 2.18866 -0.00028 -0.00039 -0.00008 -0.00064 2.18802 - A2 1.96601 -0.00005 0.00070 -0.00104 -0.00051 1.96549 - A3 2.12850 0.00033 0.00012 0.00112 0.00107 2.12957 - A4 1.98754 -0.00057 0.00207 -0.00348 -0.00148 1.98606 - A5 1.86743 -0.00002 -0.00135 0.00185 0.00035 1.86779 - A6 1.86448 0.00056 -0.00021 0.00206 0.00183 1.86631 - A7 1.90659 0.00092 0.00562 0.00159 0.00722 1.91380 - A8 1.95101 -0.00065 -0.00536 -0.00069 -0.00601 1.94500 - A9 1.88216 -0.00021 -0.00079 -0.00116 -0.00187 1.88030 - A10 1.94165 -0.00011 0.00006 0.00038 0.00044 1.94209 - A11 1.91663 -0.00004 -0.00013 0.00052 0.00039 1.91701 - A12 1.94183 0.00004 0.00028 -0.00144 -0.00116 1.94067 - A13 1.89106 0.00006 0.00005 0.00012 0.00016 1.89123 - A14 1.88917 0.00003 -0.00019 0.00028 0.00009 1.88925 - A15 1.88172 0.00002 -0.00007 0.00017 0.00010 1.88182 - A16 1.88410 0.00008 -0.00015 0.00073 0.00058 1.88467 - D1 2.27425 -0.00029 0.01009 -0.00024 0.00985 2.28410 - D2 -1.90048 0.00049 0.01740 0.00089 0.01825 -1.88223 - D3 0.11162 0.00050 0.01572 0.00143 0.01715 0.12877 - D4 -0.87266 -0.00109 0.00000 0.00000 -0.00000 -0.87266 - D5 1.23579 -0.00031 0.00730 0.00113 0.00840 1.24419 - D6 -3.03529 -0.00030 0.00562 0.00167 0.00730 -3.02799 - D7 -3.13117 0.00037 0.00593 -0.00176 0.00419 -3.12698 - D8 0.00531 -0.00040 -0.00373 -0.00154 -0.00529 0.00002 - D9 1.06973 0.00015 0.00263 -0.00129 0.00138 1.07111 - D10 -3.12005 0.00013 0.00265 -0.00057 0.00212 -3.11793 - D11 -1.03818 0.00015 0.00265 -0.00093 0.00176 -1.03641 - D12 -1.01669 -0.00010 -0.00064 -0.00250 -0.00321 -1.01990 - D13 1.07672 -0.00012 -0.00063 -0.00177 -0.00247 1.07425 - D14 -3.12459 -0.00009 -0.00062 -0.00214 -0.00283 -3.12742 - D15 -3.09834 -0.00003 -0.00020 -0.00166 -0.00183 -3.10017 - D16 -1.00493 -0.00005 -0.00018 -0.00094 -0.00109 -1.00602 - D17 1.07694 -0.00002 -0.00018 -0.00130 -0.00145 1.07549 - Item Value Threshold Converged? - Maximum Force 0.000581 0.000450 NO - RMS Force 0.000214 0.000300 YES - Maximum Displacement 0.013993 0.001800 NO - RMS Displacement 0.003890 0.001200 NO - Predicted change in Energy=-1.423164D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.029197 0.383908 0.569721 - 2 6 0 -1.476558 0.312907 0.565451 - 3 6 0 -2.119924 0.918928 -0.684636 - 4 8 0 0.696214 0.780936 1.468924 - 5 8 0 0.566885 -0.072199 -0.560999 - 6 1 0 -1.745657 -0.737223 0.642501 - 7 1 0 -1.817708 0.807195 1.464771 - 8 1 0 -1.808661 0.395689 -1.579369 - 9 1 0 -3.199774 0.855611 -0.610190 - 10 1 0 -1.855387 1.965608 -0.793765 - 11 1 0 1.513872 -0.009660 -0.482410 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507434 0.000000 - 3 C 2.545266 1.530979 0.000000 - 4 O 1.187901 2.399219 3.547886 0.000000 - 5 O 1.332543 2.364921 2.866454 2.205709 0.000000 - 6 H 2.100556 1.086795 2.155041 2.991741 2.690449 - 7 H 2.095553 1.081425 2.173423 2.514062 3.250132 - 8 H 2.827800 2.171957 1.082225 3.964203 2.626636 - 9 H 3.470007 2.155489 1.084264 4.416674 3.879558 - 10 H 2.812921 2.173109 1.085094 3.610246 3.173994 - 11 H 1.861756 3.185080 3.756014 2.258609 0.952299 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.751155 0.000000 - 8 H 2.494828 3.071841 0.000000 - 9 H 2.494155 2.493574 1.756710 0.000000 - 10 H 3.062711 2.538567 1.756133 1.753046 0.000000 - 11 H 3.524103 3.944387 3.522337 4.794109 3.917976 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.633217 -0.122827 0.045504 - 2 6 0 0.749323 -0.595572 0.416248 - 3 6 0 1.872832 0.161094 -0.297252 - 4 8 0 -1.535523 -0.823934 -0.279152 - 5 8 0 -0.763425 1.200327 0.134835 - 6 1 0 0.850292 -0.471415 1.491196 - 7 1 0 0.787972 -1.654847 0.201952 - 8 1 0 1.856784 1.214166 -0.048271 - 9 1 0 2.834305 -0.244754 -0.003170 - 10 1 0 1.787523 0.065398 -1.374747 - 11 1 0 -1.658917 1.424129 -0.099429 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.3507485 3.9491851 3.0754883 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0362122755 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.69D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999999 -0.001015 0.000043 0.000453 Ang= -0.13 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523070. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844773589 A.U. after 10 cycles - NFock= 10 Conv=0.89D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000069409 0.000623113 -0.000130302 - 2 6 0.000032077 -0.000607618 -0.000217485 - 3 6 -0.000099875 0.000408570 0.000209312 - 4 8 0.000022754 0.000032597 -0.000000422 - 5 8 0.000072624 -0.000393878 0.000152076 - 6 1 -0.000022849 0.000032188 0.000035116 - 7 1 0.000003195 -0.000039374 0.000000173 - 8 1 -0.000001814 -0.000016374 -0.000041645 - 9 1 0.000037104 -0.000007884 -0.000008638 - 10 1 0.000008390 -0.000029539 0.000002669 - 11 1 0.000017803 -0.000001801 -0.000000855 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000623113 RMS 0.000194046 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000439802 RMS 0.000105734 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 32 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.42D-05 DEPred=-1.42D-05 R= 1.00D+00 - TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 2.7941D+00 9.6612D-02 - Trust test= 1.00D+00 RLast= 3.22D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00291 0.02181 0.02336 0.04792 0.05580 - Eigenvalues --- 0.06119 0.06435 0.09851 0.11880 0.15179 - Eigenvalues --- 0.17101 0.17761 0.18451 0.22730 0.23746 - Eigenvalues --- 0.30148 0.34869 0.38203 0.40490 0.41793 - Eigenvalues --- 0.43449 0.44527 0.46538 0.53216 0.56869 - Eigenvalues --- 1.082741000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-1.65694192D-07. - DidBck=F Rises=F RFO-DIIS coefs: 0.98834 0.01166 - Iteration 1 RMS(Cart)= 0.00050890 RMS(Int)= 0.00000017 - Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 - Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000023 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84864 0.00006 0.00001 0.00011 0.00012 2.84876 - R2 2.24481 0.00002 -0.00000 0.00003 0.00003 2.24484 - R3 2.51814 0.00004 0.00000 0.00004 0.00004 2.51818 - R4 2.89313 0.00003 0.00000 0.00001 0.00002 2.89315 - R5 2.05374 -0.00002 0.00001 -0.00004 -0.00003 2.05371 - R6 2.04360 -0.00002 0.00000 -0.00001 -0.00001 2.04359 - R7 2.04511 0.00004 0.00000 0.00008 0.00008 2.04519 - R8 2.04896 -0.00004 -0.00000 -0.00007 -0.00007 2.04889 - R9 2.05053 -0.00003 0.00000 -0.00004 -0.00004 2.05049 - R10 1.79958 0.00002 -0.00000 0.00002 0.00001 1.79960 - A1 2.18802 -0.00003 0.00001 -0.00021 -0.00020 2.18781 - A2 1.96549 0.00009 0.00001 0.00033 0.00034 1.96583 - A3 2.12957 -0.00006 -0.00001 -0.00012 -0.00013 2.12944 - A4 1.98606 0.00005 0.00002 0.00025 0.00026 1.98633 - A5 1.86779 -0.00000 -0.00000 0.00020 0.00019 1.86798 - A6 1.86631 -0.00002 -0.00002 -0.00020 -0.00022 1.86609 - A7 1.91380 0.00016 -0.00008 0.00016 0.00008 1.91388 - A8 1.94500 -0.00017 0.00007 -0.00002 0.00005 1.94505 - A9 1.88030 -0.00002 0.00002 -0.00042 -0.00040 1.87989 - A10 1.94209 0.00002 -0.00001 0.00010 0.00010 1.94219 - A11 1.91701 0.00000 -0.00000 -0.00002 -0.00003 1.91699 - A12 1.94067 -0.00001 0.00001 -0.00007 -0.00005 1.94062 - A13 1.89123 -0.00001 -0.00000 -0.00007 -0.00007 1.89115 - A14 1.88925 -0.00000 -0.00000 -0.00004 -0.00004 1.88922 - A15 1.88182 0.00001 -0.00000 0.00009 0.00009 1.88191 - A16 1.88467 0.00001 -0.00001 -0.00004 -0.00004 1.88463 - D1 2.28410 -0.00020 -0.00011 -0.00027 -0.00039 2.28371 - D2 -1.88223 0.00004 -0.00021 0.00022 0.00001 -1.88222 - D3 0.12877 0.00000 -0.00020 -0.00026 -0.00046 0.12831 - D4 -0.87266 -0.00044 0.00000 0.00000 -0.00000 -0.87266 - D5 1.24419 -0.00020 -0.00010 0.00050 0.00040 1.24459 - D6 -3.02799 -0.00024 -0.00009 0.00001 -0.00007 -3.02807 - D7 -3.12698 0.00012 -0.00005 -0.00008 -0.00013 -3.12711 - D8 0.00002 -0.00011 0.00006 0.00018 0.00024 0.00026 - D9 1.07111 0.00009 -0.00002 0.00079 0.00078 1.07189 - D10 -3.11793 0.00009 -0.00002 0.00076 0.00073 -3.11720 - D11 -1.03641 0.00009 -0.00002 0.00082 0.00079 -1.03562 - D12 -1.01990 -0.00006 0.00004 0.00026 0.00030 -1.01960 - D13 1.07425 -0.00006 0.00003 0.00022 0.00025 1.07450 - D14 -3.12742 -0.00005 0.00003 0.00028 0.00032 -3.12711 - D15 -3.10017 -0.00003 0.00002 0.00070 0.00072 -3.09945 - D16 -1.00602 -0.00003 0.00001 0.00066 0.00067 -1.00535 - D17 1.07549 -0.00003 0.00002 0.00072 0.00074 1.07623 - Item Value Threshold Converged? - Maximum Force 0.000087 0.000450 YES - RMS Force 0.000028 0.000300 YES - Maximum Displacement 0.001807 0.001800 NO - RMS Displacement 0.000509 0.001200 YES - Predicted change in Energy=-8.377686D-08 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.029280 0.383741 0.569643 - 2 6 0 -1.476540 0.312790 0.565224 - 3 6 0 -2.120141 0.918949 -0.684685 - 4 8 0 0.696024 0.780997 1.468971 - 5 8 0 0.567473 -0.072123 -0.560961 - 6 1 0 -1.745886 -0.737243 0.642486 - 7 1 0 -1.817527 0.806921 1.464688 - 8 1 0 -1.809618 0.395426 -1.579562 - 9 1 0 -3.199950 0.856187 -0.609737 - 10 1 0 -1.855038 1.965436 -0.794078 - 11 1 0 1.514423 -0.009382 -0.481987 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507497 0.000000 - 3 C 2.545545 1.530988 0.000000 - 4 O 1.187918 2.399168 3.547964 0.000000 - 5 O 1.332565 2.365257 2.867194 2.205666 0.000000 - 6 H 2.100744 1.086778 2.155092 2.991831 2.691152 - 7 H 2.095443 1.081422 2.173461 2.513688 3.250261 - 8 H 2.828562 2.172067 1.082269 3.964903 2.628062 - 9 H 3.470169 2.155448 1.084225 4.416480 3.880415 - 10 H 2.812855 2.173063 1.085072 3.610014 3.174044 - 11 H 1.861752 3.185326 3.756719 2.258476 0.952306 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.750883 0.000000 - 8 H 2.494894 3.071945 0.000000 - 9 H 2.494270 2.493343 1.756669 0.000000 - 10 H 3.062695 2.538816 1.756127 1.753055 0.000000 - 11 H 3.524746 3.944336 3.523888 4.794877 3.917981 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.633227 -0.122817 0.045638 - 2 6 0 0.749501 -0.595315 0.416255 - 3 6 0 1.873069 0.161283 -0.297243 - 4 8 0 -1.535214 -0.824278 -0.279203 - 5 8 0 -0.764086 1.200308 0.134775 - 6 1 0 0.850630 -0.471536 1.491214 - 7 1 0 0.788064 -1.654601 0.202016 - 8 1 0 1.857590 1.214295 -0.047778 - 9 1 0 2.834439 -0.245056 -0.003641 - 10 1 0 1.787311 0.066146 -1.374728 - 11 1 0 -1.659695 1.423599 -0.099562 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.3500280 3.9485228 3.0750211 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0286679623 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.69D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000002 0.000007 -0.000098 Ang= -0.01 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523070. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844773677 A.U. after 7 cycles - NFock= 7 Conv=0.64D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000044000 0.000686585 -0.000144691 - 2 6 0.000043566 -0.000640758 -0.000187434 - 3 6 -0.000039377 0.000380271 0.000189574 - 4 8 0.000005706 0.000003841 -0.000002816 - 5 8 0.000012108 -0.000407407 0.000168892 - 6 1 -0.000004957 0.000008814 0.000005085 - 7 1 0.000002690 -0.000006668 -0.000010193 - 8 1 0.000004097 -0.000007855 -0.000013888 - 9 1 0.000012161 -0.000004642 -0.000003412 - 10 1 0.000001006 -0.000013367 -0.000000690 - 11 1 0.000007000 0.000001185 -0.000000427 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000686585 RMS 0.000199973 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000444121 RMS 0.000103292 - Search for a local minimum. - Step number 4 out of a maximum of 53 on scan point 32 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - DE= -8.82D-08 DEPred=-8.38D-08 R= 1.05D+00 - Trust test= 1.05D+00 RLast= 2.17D-03 DXMaxT set to 1.66D+00 - ITU= 0 1 1 0 - Eigenvalues --- 0.00295 0.02191 0.02338 0.04633 0.05354 - Eigenvalues --- 0.06110 0.06215 0.09966 0.11914 0.15184 - Eigenvalues --- 0.17149 0.17779 0.18664 0.23345 0.24241 - Eigenvalues --- 0.30070 0.34724 0.38248 0.40173 0.41764 - Eigenvalues --- 0.42526 0.44712 0.46164 0.53460 0.56604 - Eigenvalues --- 1.082211000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 - RFO step: Lambda=-4.85454564D-09. - DidBck=F Rises=F RFO-DIIS coefs: 0.98808 0.01138 0.00055 - Iteration 1 RMS(Cart)= 0.00004440 RMS(Int)= 0.00000005 - Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 - Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000010 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84876 -0.00001 -0.00000 -0.00002 -0.00002 2.84874 - R2 2.24484 0.00000 -0.00000 0.00000 0.00000 2.24484 - R3 2.51818 0.00000 -0.00000 0.00002 0.00002 2.51820 - R4 2.89315 0.00001 -0.00000 0.00003 0.00003 2.89318 - R5 2.05371 -0.00001 0.00000 -0.00002 -0.00002 2.05369 - R6 2.04359 -0.00001 0.00000 -0.00003 -0.00003 2.04356 - R7 2.04519 0.00002 -0.00000 0.00004 0.00004 2.04523 - R8 2.04889 -0.00001 0.00000 -0.00003 -0.00003 2.04886 - R9 2.05049 -0.00001 0.00000 -0.00003 -0.00003 2.05046 - R10 1.79960 0.00001 -0.00000 0.00001 0.00001 1.79961 - A1 2.18781 0.00001 0.00000 0.00003 0.00004 2.18785 - A2 1.96583 -0.00001 -0.00000 -0.00002 -0.00002 1.96581 - A3 2.12944 -0.00001 0.00000 -0.00001 -0.00001 2.12943 - A4 1.98633 -0.00000 -0.00000 -0.00000 -0.00001 1.98632 - A5 1.86798 -0.00000 -0.00000 0.00007 0.00007 1.86805 - A6 1.86609 0.00001 0.00000 -0.00002 -0.00001 1.86607 - A7 1.91388 0.00017 -0.00000 0.00003 0.00002 1.91390 - A8 1.94505 -0.00017 0.00000 -0.00003 -0.00003 1.94502 - A9 1.87989 -0.00000 0.00001 -0.00005 -0.00004 1.87985 - A10 1.94219 -0.00000 -0.00000 -0.00002 -0.00002 1.94217 - A11 1.91699 0.00000 0.00000 0.00001 0.00001 1.91699 - A12 1.94062 -0.00000 0.00000 -0.00000 0.00000 1.94062 - A13 1.89115 -0.00000 0.00000 -0.00003 -0.00003 1.89113 - A14 1.88922 -0.00000 0.00000 -0.00002 -0.00002 1.88920 - A15 1.88191 0.00000 -0.00000 0.00005 0.00005 1.88196 - A16 1.88463 0.00000 0.00000 0.00000 0.00000 1.88463 - D1 2.28371 -0.00019 -0.00000 -0.00010 -0.00010 2.28361 - D2 -1.88222 0.00003 -0.00001 -0.00001 -0.00002 -1.88224 - D3 0.12831 0.00003 -0.00000 -0.00004 -0.00005 0.12826 - D4 -0.87266 -0.00044 0.00000 0.00000 -0.00000 -0.87266 - D5 1.24459 -0.00023 -0.00001 0.00008 0.00007 1.24466 - D6 -3.02807 -0.00023 -0.00000 0.00005 0.00005 -3.02802 - D7 -3.12711 0.00012 -0.00000 -0.00008 -0.00008 -3.12720 - D8 0.00026 -0.00013 -0.00000 0.00001 0.00001 0.00027 - D9 1.07189 0.00008 -0.00001 0.00001 0.00000 1.07189 - D10 -3.11720 0.00008 -0.00001 -0.00003 -0.00004 -3.11723 - D11 -1.03562 0.00008 -0.00001 0.00004 0.00003 -1.03559 - D12 -1.01960 -0.00004 -0.00000 -0.00010 -0.00010 -1.01970 - D13 1.07450 -0.00004 -0.00000 -0.00014 -0.00014 1.07436 - D14 -3.12711 -0.00004 -0.00000 -0.00007 -0.00007 -3.12718 - D15 -3.09945 -0.00004 -0.00001 -0.00003 -0.00004 -3.09949 - D16 -1.00535 -0.00004 -0.00001 -0.00007 -0.00008 -1.00543 - D17 1.07623 -0.00004 -0.00001 -0.00000 -0.00001 1.07622 - Item Value Threshold Converged? - Maximum Force 0.000016 0.000450 YES - RMS Force 0.000006 0.000300 YES - Maximum Displacement 0.000135 0.001800 YES - RMS Displacement 0.000044 0.001200 YES - Predicted change in Energy=-3.832180D-09 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5075 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1879 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.3326 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.531 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0868 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0814 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.0823 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0842 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0851 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9523 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 125.3525 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 112.6338 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 122.0081 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 113.8081 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 107.0274 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 106.919 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 109.6573 -DE/DX = 0.0002 ! - ! A8 A(3,2,7) 111.4432 -DE/DX = -0.0002 ! - ! A9 A(6,2,7) 107.71 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.2791 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 109.8353 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.1891 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.3551 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.2442 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 107.8255 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 107.9813 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 130.8471 -DE/DX = -0.0002 ! - ! D2 D(4,1,2,6) -107.8432 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) 7.3516 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) -49.9999 -DE/DX = -0.0004 ! - ! D5 D(5,1,2,6) 71.3098 -DE/DX = -0.0002 ! - ! D6 D(5,1,2,7) -173.4954 -DE/DX = -0.0002 ! - ! D7 D(2,1,5,11) -179.1704 -DE/DX = 0.0001 ! - ! D8 D(4,1,5,11) 0.0149 -DE/DX = -0.0001 ! - ! D9 D(1,2,3,8) 61.4147 -DE/DX = 0.0001 ! - ! D10 D(1,2,3,9) -178.6021 -DE/DX = 0.0001 ! - ! D11 D(1,2,3,10) -59.3366 -DE/DX = 0.0001 ! - ! D12 D(6,2,3,8) -58.4189 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 61.5643 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) -179.1702 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) -177.5853 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -57.6021 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 61.6634 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02588442 RMS(Int)= 0.02007964 - Iteration 2 RMS(Cart)= 0.00056921 RMS(Int)= 0.02007500 - Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.02007500 - Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.02007500 - Iteration 1 RMS(Cart)= 0.01470692 RMS(Int)= 0.01142324 - Iteration 2 RMS(Cart)= 0.00837216 RMS(Int)= 0.01274273 - Iteration 3 RMS(Cart)= 0.00476564 RMS(Int)= 0.01446204 - Iteration 4 RMS(Cart)= 0.00271284 RMS(Int)= 0.01565458 - Iteration 5 RMS(Cart)= 0.00154438 RMS(Int)= 0.01638675 - Iteration 6 RMS(Cart)= 0.00087923 RMS(Int)= 0.01681840 - Iteration 7 RMS(Cart)= 0.00050056 RMS(Int)= 0.01706856 - Iteration 8 RMS(Cart)= 0.00028499 RMS(Int)= 0.01721234 - Iteration 9 RMS(Cart)= 0.00016225 RMS(Int)= 0.01729463 - Iteration 10 RMS(Cart)= 0.00009238 RMS(Int)= 0.01734162 - Iteration 11 RMS(Cart)= 0.00005259 RMS(Int)= 0.01736841 - Iteration 12 RMS(Cart)= 0.00002994 RMS(Int)= 0.01738368 - Iteration 13 RMS(Cart)= 0.00001705 RMS(Int)= 0.01739238 - Iteration 14 RMS(Cart)= 0.00000971 RMS(Int)= 0.01739734 - Iteration 15 RMS(Cart)= 0.00000553 RMS(Int)= 0.01740016 - Iteration 16 RMS(Cart)= 0.00000315 RMS(Int)= 0.01740176 - Iteration 17 RMS(Cart)= 0.00000179 RMS(Int)= 0.01740268 - Iteration 18 RMS(Cart)= 0.00000102 RMS(Int)= 0.01740320 - Iteration 19 RMS(Cart)= 0.00000058 RMS(Int)= 0.01740349 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.023198 0.346290 0.593613 - 2 6 0 -1.484374 0.337196 0.592482 - 3 6 0 -2.101348 0.899941 -0.690860 - 4 8 0 0.708229 0.701487 1.496889 - 5 8 0 0.537202 0.006357 -0.588537 - 6 1 0 -1.798403 -0.702205 0.640992 - 7 1 0 -1.799408 0.820812 1.507033 - 8 1 0 -1.788336 0.333390 -1.558400 - 9 1 0 -3.182956 0.858394 -0.627944 - 10 1 0 -1.816911 1.936296 -0.841202 - 11 1 0 1.485606 0.063742 -0.524068 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.507601 0.000000 - 3 C 2.543639 1.531113 0.000000 - 4 O 1.187998 2.399619 3.566421 0.000000 - 5 O 1.333130 2.364537 2.787636 2.204872 0.000000 - 6 H 2.102336 1.086887 2.105345 2.997685 2.732920 - 7 H 2.093180 1.081450 2.219947 2.510495 3.242608 - 8 H 2.813002 2.172257 1.082396 3.962716 2.540809 - 9 H 3.468988 2.155520 1.084233 4.436311 3.816687 - 10 H 2.823617 2.173281 1.085144 3.656194 3.054563 - 11 H 1.862171 3.184689 3.686908 2.257277 0.952323 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.752030 0.000000 - 8 H 2.431024 3.103962 0.000000 - 9 H 2.441855 2.544355 1.756799 0.000000 - 10 H 3.026372 2.599773 1.756273 1.753121 0.000000 - 11 H 3.567738 3.935714 3.444016 4.736849 3.809678 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.643564 -0.122689 0.070904 - 2 6 0 0.734034 -0.667387 0.350880 - 3 6 0 1.860828 0.161534 -0.271640 - 4 8 0 -1.582514 -0.767301 -0.267015 - 5 8 0 -0.690314 1.207941 0.137777 - 6 1 0 0.886824 -0.614902 1.425693 - 7 1 0 0.719165 -1.711515 0.069618 - 8 1 0 1.850011 1.178985 0.097492 - 9 1 0 2.820454 -0.280115 -0.027458 - 10 1 0 1.774450 0.191526 -1.352925 - 11 1 0 -1.576073 1.482154 -0.079378 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.4715836 3.9986736 3.0764807 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.3616778581 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.59D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999685 -0.020986 -0.002924 0.013449 Ang= -2.88 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523043. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843057016 A.U. after 12 cycles - NFock= 12 Conv=0.74D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000140178 0.016954350 -0.006616398 - 2 6 0.001200407 -0.015234871 -0.004229306 - 3 6 -0.000796269 0.008518014 0.003196756 - 4 8 -0.000139326 -0.005907775 0.002538953 - 5 8 0.001348565 -0.005585360 0.002158613 - 6 1 0.001544148 -0.001519516 0.005511106 - 7 1 -0.002706431 0.002766245 -0.003307218 - 8 1 0.000274998 -0.000120091 0.001473506 - 9 1 -0.000054165 0.000043985 0.000312483 - 10 1 -0.000510644 0.000175660 -0.001181252 - 11 1 -0.000021105 -0.000090640 0.000142757 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.016954350 RMS 0.004954910 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.008035161 RMS 0.002543636 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 33 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00295 0.02186 0.02339 0.04620 0.05368 - Eigenvalues --- 0.06109 0.06215 0.09965 0.11927 0.15183 - Eigenvalues --- 0.17134 0.17767 0.18700 0.23309 0.24218 - Eigenvalues --- 0.30054 0.34722 0.38243 0.40173 0.41751 - Eigenvalues --- 0.42524 0.44708 0.46148 0.53453 0.56605 - Eigenvalues --- 1.082191000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.75113595D-03 EMin= 2.95486553D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.04498858 RMS(Int)= 0.00188355 - Iteration 2 RMS(Cart)= 0.00212532 RMS(Int)= 0.00057855 - Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00057855 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057855 - Iteration 1 RMS(Cart)= 0.00002448 RMS(Int)= 0.00001972 - Iteration 2 RMS(Cart)= 0.00001394 RMS(Int)= 0.00002200 - Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00002497 - Iteration 4 RMS(Cart)= 0.00000453 RMS(Int)= 0.00002703 - Iteration 5 RMS(Cart)= 0.00000258 RMS(Int)= 0.00002829 - Iteration 6 RMS(Cart)= 0.00000147 RMS(Int)= 0.00002904 - Iteration 7 RMS(Cart)= 0.00000084 RMS(Int)= 0.00002947 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.84895 0.00108 0.00000 0.00226 0.00226 2.85122 - R2 2.24499 0.00008 0.00000 0.00027 0.00027 2.24526 - R3 2.51925 -0.00008 0.00000 -0.00189 -0.00189 2.51736 - R4 2.89338 0.00042 0.00000 -0.00292 -0.00292 2.89046 - R5 2.05392 0.00125 0.00000 0.00161 0.00161 2.05553 - R6 2.04364 -0.00077 0.00000 -0.00008 -0.00008 2.04357 - R7 2.04543 -0.00104 0.00000 -0.00038 -0.00038 2.04505 - R8 2.04890 0.00007 0.00000 -0.00023 -0.00023 2.04867 - R9 2.05063 0.00020 0.00000 -0.00050 -0.00050 2.05013 - R10 1.79963 -0.00002 0.00000 0.00012 0.00012 1.79975 - A1 2.18828 -0.00168 0.00000 -0.00507 -0.00662 2.18166 - A2 1.96422 0.00294 0.00000 0.01125 0.00970 1.97392 - A3 2.12720 -0.00073 0.00000 0.00187 0.00032 2.12752 - A4 1.98380 0.00196 0.00000 0.02250 0.02173 2.00553 - A5 1.86989 -0.00275 0.00000 -0.01113 -0.01280 1.85709 - A6 1.86290 0.00219 0.00000 -0.00105 -0.00119 1.86172 - A7 1.84675 0.00610 0.00000 0.06221 0.06216 1.90891 - A8 2.01205 -0.00699 0.00000 -0.05801 -0.05754 1.95452 - A9 1.88152 -0.00050 0.00000 -0.01349 -0.01263 1.86889 - A10 1.94216 -0.00190 0.00000 0.00112 0.00112 1.94328 - A11 1.91693 -0.00042 0.00000 -0.00121 -0.00121 1.91571 - A12 1.94069 0.00225 0.00000 0.00192 0.00192 1.94261 - A13 1.89119 0.00078 0.00000 -0.00014 -0.00014 1.89105 - A14 1.88919 -0.00015 0.00000 -0.00230 -0.00230 1.88689 - A15 1.88191 -0.00056 0.00000 0.00054 0.00054 1.88246 - A16 1.88450 -0.00020 0.00000 -0.00162 -0.00162 1.88288 - D1 2.35491 -0.00132 0.00000 0.10238 0.10236 2.45727 - D2 -1.89472 0.00551 0.00000 0.18432 0.18404 -1.71068 - D3 0.11705 0.00468 0.00000 0.16297 0.16303 0.28008 - D4 -0.69813 -0.00804 0.00000 0.00000 0.00001 -0.69813 - D5 1.33542 -0.00121 0.00000 0.08193 0.08169 1.41711 - D6 -2.93599 -0.00204 0.00000 0.06058 0.06067 -2.87532 - D7 3.10642 0.00330 0.00000 0.05772 0.05795 -3.11882 - D8 0.04984 -0.00308 0.00000 -0.04015 -0.04038 0.00945 - D9 1.04133 0.00118 0.00000 0.02825 0.02871 1.07004 - D10 3.13542 0.00067 0.00000 0.02800 0.02846 -3.11930 - D11 -1.06618 0.00112 0.00000 0.02910 0.02956 -1.03662 - D12 -1.00571 -0.00043 0.00000 -0.01018 -0.01094 -1.01665 - D13 1.08838 -0.00094 0.00000 -0.01043 -0.01119 1.07718 - D14 -3.11322 -0.00049 0.00000 -0.00933 -0.01009 -3.12331 - D15 -3.08308 0.00003 0.00000 -0.00269 -0.00240 -3.08548 - D16 -0.98899 -0.00048 0.00000 -0.00294 -0.00265 -0.99164 - D17 1.09260 -0.00002 0.00000 -0.00184 -0.00155 1.09105 - Item Value Threshold Converged? - Maximum Force 0.004921 0.000450 NO - RMS Force 0.001748 0.000300 NO - Maximum Displacement 0.156154 0.001800 NO - RMS Displacement 0.044430 0.001200 NO - Predicted change in Energy=-1.510924D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.031827 0.360677 0.581600 - 2 6 0 -1.476709 0.335012 0.570087 - 3 6 0 -2.120963 0.899942 -0.696945 - 4 8 0 0.701818 0.618854 1.528245 - 5 8 0 0.568889 0.042784 -0.595292 - 6 1 0 -1.767123 -0.706478 0.688959 - 7 1 0 -1.802640 0.858969 1.458166 - 8 1 0 -1.831562 0.333178 -1.572256 - 9 1 0 -3.200697 0.861944 -0.607381 - 10 1 0 -1.836557 1.934729 -0.855986 - 11 1 0 1.516217 0.062089 -0.499198 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508798 0.000000 - 3 C 2.561247 1.529568 0.000000 - 4 O 1.188141 2.396792 3.605353 0.000000 - 5 O 1.332129 2.372336 2.824952 2.204299 0.000000 - 6 H 2.094413 1.087738 2.150934 2.925163 2.769052 - 7 H 2.093306 1.081409 2.178879 2.516918 3.241450 - 8 H 2.848169 2.171533 1.082194 4.014066 2.607863 - 9 H 3.480540 2.153189 1.084109 4.455290 3.857583 - 10 H 2.834635 2.173078 1.084879 3.722826 3.071415 - 11 H 1.860294 3.189900 3.737670 2.254719 0.952385 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.744581 0.000000 - 8 H 2.489604 3.075833 0.000000 - 9 H 2.489092 2.494204 1.756448 0.000000 - 10 H 3.060662 2.552197 1.754432 1.753154 0.000000 - 11 H 3.575296 3.934603 3.525984 4.785473 3.856835 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.641689 -0.116349 0.034838 - 2 6 0 0.734748 -0.660339 0.328040 - 3 6 0 1.888843 0.165584 -0.242479 - 4 8 0 -1.591339 -0.776157 -0.238102 - 5 8 0 -0.709521 1.210885 0.126581 - 6 1 0 0.823397 -0.704155 1.411273 - 7 1 0 0.748935 -1.679505 -0.033272 - 8 1 0 1.897629 1.166635 0.168574 - 9 1 0 2.833255 -0.309922 -0.003162 - 10 1 0 1.820581 0.244998 -1.322293 - 11 1 0 -1.608325 1.470750 -0.051346 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.5794090 3.9432723 3.0254346 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.9831383706 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.64D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 -0.000000 - Rot= 0.999983 -0.005227 0.002488 -0.001067 Ang= -0.67 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522986. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844530225 A.U. after 12 cycles - NFock= 12 Conv=0.64D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000258852 0.002825394 -0.000946050 - 2 6 0.000275594 -0.002916162 -0.000407761 - 3 6 0.000472117 0.001162362 0.000483207 - 4 8 -0.000326646 -0.000582354 0.000288590 - 5 8 -0.000387109 -0.001121769 0.000347781 - 6 1 0.000115244 0.000071405 0.000348308 - 7 1 -0.000285161 0.000494570 -0.000210041 - 8 1 0.000067442 -0.000034820 0.000120900 - 9 1 -0.000128145 -0.000007297 0.000052512 - 10 1 -0.000033896 0.000062055 -0.000055068 - 11 1 -0.000028293 0.000046617 -0.000022376 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002916162 RMS 0.000818678 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001259397 RMS 0.000382084 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 33 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.47D-03 DEPred=-1.51D-03 R= 9.75D-01 - TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 2.7941D+00 9.3571D-01 - Trust test= 9.75D-01 RLast= 3.12D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00295 0.02244 0.02331 0.04638 0.05363 - Eigenvalues --- 0.06108 0.06211 0.10029 0.11834 0.15184 - Eigenvalues --- 0.17190 0.17767 0.18576 0.23399 0.24222 - Eigenvalues --- 0.30075 0.34734 0.38260 0.40167 0.41862 - Eigenvalues --- 0.42537 0.44729 0.46209 0.53462 0.56610 - Eigenvalues --- 1.082211000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.24298393D-05 EMin= 2.95420850D-03 - Quartic linear search produced a step of 0.08611. - Iteration 1 RMS(Cart)= 0.00424278 RMS(Int)= 0.00005595 - Iteration 2 RMS(Cart)= 0.00001999 RMS(Int)= 0.00005382 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005382 - Iteration 1 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000240 - Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000267 - Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000303 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85122 -0.00047 0.00019 -0.00112 -0.00093 2.85029 - R2 2.24526 -0.00008 0.00002 -0.00013 -0.00010 2.24516 - R3 2.51736 -0.00020 -0.00016 -0.00040 -0.00057 2.51679 - R4 2.89046 -0.00022 -0.00025 -0.00009 -0.00034 2.89012 - R5 2.05553 -0.00006 0.00014 -0.00067 -0.00054 2.05499 - R6 2.04357 0.00015 -0.00001 0.00063 0.00063 2.04419 - R7 2.04505 -0.00006 -0.00003 -0.00024 -0.00027 2.04478 - R8 2.04867 0.00013 -0.00002 0.00053 0.00051 2.04918 - R9 2.05013 0.00006 -0.00004 0.00023 0.00019 2.05031 - R10 1.79975 -0.00003 0.00001 -0.00005 -0.00004 1.79971 - A1 2.18166 -0.00020 -0.00057 0.00005 -0.00067 2.18099 - A2 1.97392 -0.00039 0.00084 -0.00182 -0.00114 1.97278 - A3 2.12752 0.00058 0.00003 0.00176 0.00164 2.12916 - A4 2.00553 -0.00075 0.00187 -0.00471 -0.00291 2.00261 - A5 1.85709 0.00010 -0.00110 0.00210 0.00085 1.85794 - A6 1.86172 0.00053 -0.00010 0.00131 0.00117 1.86289 - A7 1.90891 0.00088 0.00535 0.00097 0.00633 1.91524 - A8 1.95452 -0.00064 -0.00495 -0.00108 -0.00599 1.94852 - A9 1.86889 -0.00006 -0.00109 0.00198 0.00097 1.86986 - A10 1.94328 -0.00019 0.00010 -0.00004 0.00005 1.94334 - A11 1.91571 -0.00004 -0.00010 0.00053 0.00042 1.91614 - A12 1.94261 0.00014 0.00016 -0.00079 -0.00062 1.94199 - A13 1.89105 0.00010 -0.00001 0.00027 0.00026 1.89131 - A14 1.88689 0.00003 -0.00020 0.00042 0.00022 1.88711 - A15 1.88246 -0.00003 0.00005 -0.00038 -0.00033 1.88212 - A16 1.88288 0.00001 -0.00014 0.00068 0.00054 1.88342 - D1 2.45727 -0.00032 0.00881 0.00113 0.00994 2.46721 - D2 -1.71068 0.00039 0.01585 0.00093 0.01675 -1.69393 - D3 0.28008 0.00062 0.01404 0.00475 0.01879 0.29887 - D4 -0.69813 -0.00126 0.00000 0.00000 0.00000 -0.69813 - D5 1.41711 -0.00054 0.00703 -0.00020 0.00681 1.42392 - D6 -2.87532 -0.00032 0.00522 0.00362 0.00885 -2.86646 - D7 -3.11882 0.00041 0.00499 -0.00167 0.00335 -3.11547 - D8 0.00945 -0.00050 -0.00348 -0.00277 -0.00627 0.00318 - D9 1.07004 0.00023 0.00247 -0.00068 0.00183 1.07187 - D10 -3.11930 0.00019 0.00245 -0.00002 0.00247 -3.11684 - D11 -1.03662 0.00022 0.00255 -0.00065 0.00194 -1.03468 - D12 -1.01665 -0.00005 -0.00094 -0.00095 -0.00196 -1.01862 - D13 1.07718 -0.00008 -0.00096 -0.00029 -0.00133 1.07586 - D14 -3.12331 -0.00005 -0.00087 -0.00092 -0.00186 -3.12517 - D15 -3.08548 -0.00015 -0.00021 -0.00338 -0.00355 -3.08903 - D16 -0.99164 -0.00019 -0.00023 -0.00272 -0.00291 -0.99455 - D17 1.09105 -0.00016 -0.00013 -0.00335 -0.00345 1.08760 - Item Value Threshold Converged? - Maximum Force 0.000759 0.000450 NO - RMS Force 0.000248 0.000300 YES - Maximum Displacement 0.013178 0.001800 NO - RMS Displacement 0.004245 0.001200 NO - Predicted change in Energy=-1.514989D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.031059 0.362403 0.580907 - 2 6 0 -1.476932 0.333285 0.570580 - 3 6 0 -2.119386 0.898803 -0.696883 - 4 8 0 0.700692 0.611881 1.530065 - 5 8 0 0.566398 0.046829 -0.597054 - 6 1 0 -1.765737 -0.707634 0.695616 - 7 1 0 -1.804785 0.863405 1.454689 - 8 1 0 -1.829271 0.332290 -1.571942 - 9 1 0 -3.199548 0.862008 -0.608726 - 10 1 0 -1.833873 1.933563 -0.854790 - 11 1 0 1.513883 0.064866 -0.502460 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508308 0.000000 - 3 C 2.558297 1.529386 0.000000 - 4 O 1.188086 2.395886 3.604783 0.000000 - 5 O 1.331829 2.370786 2.819444 2.204984 0.000000 - 6 H 2.094425 1.087454 2.155171 2.919024 2.771113 - 7 H 2.093997 1.081741 2.174739 2.519199 3.240210 - 8 H 2.845434 2.171300 1.082050 4.012646 2.602139 - 9 H 3.478743 2.153536 1.084378 4.455206 3.853181 - 10 H 2.829795 2.172550 1.084979 3.722686 3.063902 - 11 H 1.860370 3.188799 3.732813 2.256471 0.952366 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.745246 0.000000 - 8 H 2.495456 3.072975 0.000000 - 9 H 2.494173 2.490592 1.756714 0.000000 - 10 H 3.063384 2.545540 1.754538 1.753239 0.000000 - 11 H 3.576039 3.934673 3.520225 4.781544 3.850147 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.641095 -0.115553 0.031589 - 2 6 0 0.733110 -0.662783 0.326704 - 3 6 0 1.887157 0.165137 -0.240522 - 4 8 0 -1.593122 -0.774064 -0.235908 - 5 8 0 -0.705097 1.211320 0.126883 - 6 1 0 0.817226 -0.716454 1.409571 - 7 1 0 0.750365 -1.678495 -0.045039 - 8 1 0 1.896184 1.164408 0.174457 - 9 1 0 2.831939 -0.311598 -0.003908 - 10 1 0 1.818193 0.248621 -1.320084 - 11 1 0 -1.603188 1.474665 -0.049417 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.5840498 3.9499204 3.0280926 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0396691448 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.64D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 -0.000000 -0.000000 - Rot= 0.999999 -0.000953 -0.000015 0.000684 Ang= -0.13 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15523013. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844545113 A.U. after 9 cycles - NFock= 9 Conv=0.74D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000018728 0.001023414 -0.000062699 - 2 6 -0.000017649 -0.001003036 -0.000333339 - 3 6 -0.000074490 0.000611341 0.000310296 - 4 8 0.000025711 0.000031128 -0.000019152 - 5 8 0.000029115 -0.000615353 0.000169134 - 6 1 -0.000027360 0.000023619 0.000004257 - 7 1 0.000029434 -0.000004214 -0.000005921 - 8 1 0.000006685 -0.000020039 -0.000042838 - 9 1 0.000032861 -0.000014584 -0.000007423 - 10 1 0.000000829 -0.000037072 -0.000011019 - 11 1 0.000013592 0.000004796 -0.000001294 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001023414 RMS 0.000304632 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000644345 RMS 0.000151443 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 33 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.49D-05 DEPred=-1.51D-05 R= 9.83D-01 - TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 2.7941D+00 9.7601D-02 - Trust test= 9.83D-01 RLast= 3.25D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00296 0.02187 0.02324 0.04676 0.05379 - Eigenvalues --- 0.06109 0.06219 0.10026 0.11891 0.15188 - Eigenvalues --- 0.17266 0.17774 0.18586 0.23588 0.24226 - Eigenvalues --- 0.30069 0.34734 0.38259 0.40217 0.42087 - Eigenvalues --- 0.42756 0.44750 0.46219 0.53460 0.56624 - Eigenvalues --- 1.082231000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-1.46863691D-07. - DidBck=F Rises=F RFO-DIIS coefs: 0.98404 0.01596 - Iteration 1 RMS(Cart)= 0.00033386 RMS(Int)= 0.00000015 - Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000013 - Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000040 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85029 0.00006 0.00001 0.00012 0.00013 2.85042 - R2 2.24516 0.00001 0.00000 0.00001 0.00001 2.24516 - R3 2.51679 0.00001 0.00001 0.00003 0.00003 2.51683 - R4 2.89012 0.00001 0.00001 -0.00000 0.00000 2.89012 - R5 2.05499 -0.00001 0.00001 -0.00007 -0.00006 2.05493 - R6 2.04419 -0.00002 -0.00001 -0.00002 -0.00003 2.04417 - R7 2.04478 0.00005 0.00000 0.00013 0.00013 2.04491 - R8 2.04918 -0.00003 -0.00001 -0.00008 -0.00009 2.04909 - R9 2.05031 -0.00003 -0.00000 -0.00008 -0.00008 2.05023 - R10 1.79971 0.00001 0.00000 0.00002 0.00002 1.79973 - A1 2.18099 0.00002 0.00001 0.00000 0.00001 2.18101 - A2 1.97278 0.00002 0.00002 0.00008 0.00010 1.97288 - A3 2.12916 -0.00005 -0.00003 -0.00007 -0.00010 2.12906 - A4 2.00261 0.00005 0.00005 0.00012 0.00017 2.00278 - A5 1.85794 0.00001 -0.00001 0.00036 0.00034 1.85828 - A6 1.86289 -0.00003 -0.00002 -0.00037 -0.00039 1.86250 - A7 1.91524 0.00023 -0.00010 0.00008 -0.00002 1.91522 - A8 1.94852 -0.00025 0.00010 -0.00012 -0.00002 1.94850 - A9 1.86986 0.00000 -0.00002 -0.00007 -0.00009 1.86977 - A10 1.94334 0.00001 -0.00000 -0.00000 -0.00000 1.94334 - A11 1.91614 -0.00000 -0.00001 -0.00003 -0.00003 1.91611 - A12 1.94199 0.00001 0.00001 0.00011 0.00012 1.94210 - A13 1.89131 -0.00001 -0.00000 -0.00011 -0.00011 1.89120 - A14 1.88711 -0.00001 -0.00000 -0.00012 -0.00012 1.88700 - A15 1.88212 0.00001 0.00001 0.00014 0.00015 1.88227 - A16 1.88342 0.00000 -0.00001 -0.00002 -0.00003 1.88340 - D1 2.46721 -0.00029 -0.00016 -0.00048 -0.00064 2.46657 - D2 -1.69393 0.00003 -0.00027 -0.00004 -0.00031 -1.69424 - D3 0.29887 0.00002 -0.00030 -0.00013 -0.00043 0.29844 - D4 -0.69813 -0.00064 -0.00000 0.00000 -0.00000 -0.69813 - D5 1.42392 -0.00032 -0.00011 0.00044 0.00033 1.42425 - D6 -2.86646 -0.00033 -0.00014 0.00035 0.00021 -2.86626 - D7 -3.11547 0.00017 -0.00005 -0.00046 -0.00051 -3.11598 - D8 0.00318 -0.00018 0.00010 0.00001 0.00011 0.00329 - D9 1.07187 0.00014 -0.00003 0.00053 0.00050 1.07238 - D10 -3.11684 0.00013 -0.00004 0.00038 0.00034 -3.11649 - D11 -1.03468 0.00014 -0.00003 0.00061 0.00058 -1.03411 - D12 -1.01862 -0.00007 0.00003 -0.00007 -0.00004 -1.01866 - D13 1.07586 -0.00008 0.00002 -0.00022 -0.00020 1.07566 - D14 -3.12517 -0.00007 0.00003 0.00000 0.00003 -3.12514 - D15 -3.08903 -0.00006 0.00006 0.00004 0.00010 -3.08893 - D16 -0.99455 -0.00007 0.00005 -0.00011 -0.00006 -0.99462 - D17 1.08760 -0.00006 0.00006 0.00011 0.00017 1.08777 - Item Value Threshold Converged? - Maximum Force 0.000059 0.000450 YES - RMS Force 0.000023 0.000300 YES - Maximum Displacement 0.000958 0.001800 YES - RMS Displacement 0.000334 0.001200 YES - Predicted change in Energy=-7.579769D-08 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5083 -DE/DX = 0.0001 ! - ! R2 R(1,4) 1.1881 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.3318 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5294 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0875 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0817 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.082 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0844 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.085 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9524 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 124.9617 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 113.0319 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 121.9921 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 114.7412 -DE/DX = 0.0001 ! - ! A5 A(1,2,6) 106.4522 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 106.7358 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 109.735 -DE/DX = 0.0002 ! - ! A8 A(3,2,7) 111.642 -DE/DX = -0.0002 ! - ! A9 A(6,2,7) 107.1351 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.3451 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 109.7867 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.2676 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.364 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.1237 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 107.8376 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 107.9122 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 141.3605 -DE/DX = -0.0003 ! - ! D2 D(4,1,2,6) -97.055 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) 17.124 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) -39.9998 -DE/DX = -0.0006 ! - ! D5 D(5,1,2,6) 81.5847 -DE/DX = -0.0003 ! - ! D6 D(5,1,2,7) -164.2362 -DE/DX = -0.0003 ! - ! D7 D(2,1,5,11) -178.5032 -DE/DX = 0.0002 ! - ! D8 D(4,1,5,11) 0.1824 -DE/DX = -0.0002 ! - ! D9 D(1,2,3,8) 61.4138 -DE/DX = 0.0001 ! - ! D10 D(1,2,3,9) -178.5815 -DE/DX = 0.0001 ! - ! D11 D(1,2,3,10) -59.2829 -DE/DX = 0.0001 ! - ! D12 D(6,2,3,8) -58.3624 -DE/DX = -0.0001 ! - ! D13 D(6,2,3,9) 61.6422 -DE/DX = -0.0001 ! - ! D14 D(6,2,3,10) -179.0592 -DE/DX = -0.0001 ! - ! D15 D(7,2,3,8) -176.9884 -DE/DX = -0.0001 ! - ! D16 D(7,2,3,9) -56.9838 -DE/DX = -0.0001 ! - ! D17 D(7,2,3,10) 62.3149 -DE/DX = -0.0001 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02496128 RMS(Int)= 0.02009408 - Iteration 2 RMS(Cart)= 0.00055602 RMS(Int)= 0.02008970 - Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.02008970 - Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.02008970 - Iteration 1 RMS(Cart)= 0.01418815 RMS(Int)= 0.01144917 - Iteration 2 RMS(Cart)= 0.00808386 RMS(Int)= 0.01277153 - Iteration 3 RMS(Cart)= 0.00460703 RMS(Int)= 0.01449705 - Iteration 4 RMS(Cart)= 0.00262615 RMS(Int)= 0.01569597 - Iteration 5 RMS(Cart)= 0.00149722 RMS(Int)= 0.01643329 - Iteration 6 RMS(Cart)= 0.00085368 RMS(Int)= 0.01686869 - Iteration 7 RMS(Cart)= 0.00048677 RMS(Int)= 0.01712144 - Iteration 8 RMS(Cart)= 0.00027757 RMS(Int)= 0.01726695 - Iteration 9 RMS(Cart)= 0.00015828 RMS(Int)= 0.01735036 - Iteration 10 RMS(Cart)= 0.00009026 RMS(Int)= 0.01739807 - Iteration 11 RMS(Cart)= 0.00005147 RMS(Int)= 0.01742531 - Iteration 12 RMS(Cart)= 0.00002935 RMS(Int)= 0.01744087 - Iteration 13 RMS(Cart)= 0.00001674 RMS(Int)= 0.01744974 - Iteration 14 RMS(Cart)= 0.00000954 RMS(Int)= 0.01745480 - Iteration 15 RMS(Cart)= 0.00000544 RMS(Int)= 0.01745769 - Iteration 16 RMS(Cart)= 0.00000310 RMS(Int)= 0.01745934 - Iteration 17 RMS(Cart)= 0.00000177 RMS(Int)= 0.01746028 - Iteration 18 RMS(Cart)= 0.00000101 RMS(Int)= 0.01746081 - Iteration 19 RMS(Cart)= 0.00000058 RMS(Int)= 0.01746112 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.025172 0.322137 0.597482 - 2 6 0 -1.482893 0.358368 0.593718 - 3 6 0 -2.104353 0.880705 -0.702529 - 4 8 0 0.709227 0.527956 1.546933 - 5 8 0 0.543397 0.126089 -0.614218 - 6 1 0 -1.818177 -0.671586 0.691372 - 7 1 0 -1.780336 0.878941 1.494150 - 8 1 0 -1.817739 0.271829 -1.550074 - 9 1 0 -3.185669 0.867381 -0.622474 - 10 1 0 -1.798307 1.902353 -0.902175 - 11 1 0 1.492177 0.137527 -0.532186 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.508505 0.000000 - 3 C 2.556737 1.529479 0.000000 - 4 O 1.188171 2.396408 3.619495 0.000000 - 5 O 1.332370 2.370425 2.754601 2.204443 0.000000 - 6 H 2.096243 1.087546 2.105817 2.925518 2.813873 - 7 H 2.091388 1.081779 2.220448 2.514737 3.226723 - 8 H 2.830345 2.171510 1.082225 4.005323 2.544019 - 9 H 3.477799 2.153523 1.084357 4.471214 3.802041 - 10 H 2.840973 2.172803 1.085030 3.764947 2.953238 - 11 H 1.860734 3.188647 3.676460 2.255699 0.952388 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.746430 0.000000 - 8 H 2.431895 3.104398 0.000000 - 9 H 2.442262 2.540707 1.756803 0.000000 - 10 H 3.027367 2.605777 1.754640 1.753332 0.000000 - 11 H 3.620801 3.919831 3.465498 4.735301 3.752170 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.649377 -0.114902 0.057333 - 2 6 0 0.718993 -0.716161 0.261395 - 3 6 0 1.878012 0.162920 -0.211042 - 4 8 0 -1.629875 -0.728970 -0.213395 - 5 8 0 -0.646204 1.216182 0.115764 - 6 1 0 0.850284 -0.831328 1.334826 - 7 1 0 0.685342 -1.709478 -0.165728 - 8 1 0 1.888501 1.112940 0.307188 - 9 1 0 2.820246 -0.339504 -0.022378 - 10 1 0 1.813845 0.360242 -1.276047 - 11 1 0 -1.535353 1.518293 -0.042933 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.7063387 3.9904369 3.0266967 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.3162949172 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.53D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 0.999825 -0.015216 -0.002160 0.010651 Ang= -2.14 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522999. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.842802144 A.U. after 12 cycles - NFock= 12 Conv=0.72D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000481703 0.017862198 -0.004258554 - 2 6 0.000641678 -0.016188057 -0.004642772 - 3 6 -0.000602262 0.008956433 0.003067056 - 4 8 -0.000291590 -0.006113750 0.001623532 - 5 8 0.001087991 -0.005855379 0.001495073 - 6 1 0.001468819 -0.001209436 0.005579259 - 7 1 -0.002533695 0.002718616 -0.003357584 - 8 1 0.000341434 -0.000166541 0.001322425 - 9 1 -0.000055281 -0.000013145 0.000239772 - 10 1 -0.000532638 0.000045956 -0.001164614 - 11 1 -0.000006160 -0.000036895 0.000096408 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.017862198 RMS 0.005083172 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007916398 RMS 0.002507113 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 34 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00296 0.02181 0.02324 0.04662 0.05394 - Eigenvalues --- 0.06108 0.06219 0.10026 0.11904 0.15187 - Eigenvalues --- 0.17254 0.17761 0.18619 0.23551 0.24205 - Eigenvalues --- 0.30058 0.34732 0.38255 0.40216 0.42082 - Eigenvalues --- 0.42750 0.44747 0.46206 0.53454 0.56624 - Eigenvalues --- 1.082211000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.69038375D-03 EMin= 2.95619340D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.04255244 RMS(Int)= 0.00173707 - Iteration 2 RMS(Cart)= 0.00199292 RMS(Int)= 0.00055233 - Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00055232 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055232 - Iteration 1 RMS(Cart)= 0.00001761 RMS(Int)= 0.00001469 - Iteration 2 RMS(Cart)= 0.00001005 RMS(Int)= 0.00001639 - Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00001861 - Iteration 4 RMS(Cart)= 0.00000327 RMS(Int)= 0.00002015 - Iteration 5 RMS(Cart)= 0.00000187 RMS(Int)= 0.00002109 - Iteration 6 RMS(Cart)= 0.00000106 RMS(Int)= 0.00002165 - Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00002198 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85066 0.00113 0.00000 0.00270 0.00270 2.85337 - R2 2.24532 0.00007 0.00000 0.00021 0.00021 2.24553 - R3 2.51781 -0.00016 0.00000 -0.00213 -0.00213 2.51568 - R4 2.89030 0.00042 0.00000 -0.00296 -0.00296 2.88734 - R5 2.05516 0.00119 0.00000 0.00069 0.00069 2.05585 - R6 2.04427 -0.00079 0.00000 0.00021 0.00021 2.04447 - R7 2.04511 -0.00085 0.00000 0.00060 0.00060 2.04571 - R8 2.04914 0.00007 0.00000 -0.00043 -0.00043 2.04871 - R9 2.05041 0.00011 0.00000 -0.00109 -0.00109 2.04932 - R10 1.79975 0.00000 0.00000 0.00019 0.00019 1.79994 - A1 2.18143 -0.00156 0.00000 -0.00514 -0.00651 2.17492 - A2 1.97154 0.00279 0.00000 0.01010 0.00872 1.98026 - A3 2.12737 -0.00075 0.00000 0.00190 0.00052 2.12789 - A4 2.00041 0.00193 0.00000 0.01928 0.01840 2.01881 - A5 1.86005 -0.00270 0.00000 -0.00823 -0.00988 1.85017 - A6 1.85913 0.00215 0.00000 -0.00158 -0.00188 1.85725 - A7 1.84862 0.00605 0.00000 0.06379 0.06371 1.91233 - A8 2.01459 -0.00688 0.00000 -0.05939 -0.05894 1.95565 - A9 1.87154 -0.00052 0.00000 -0.01216 -0.01121 1.86033 - A10 1.94333 -0.00191 0.00000 0.00031 0.00031 1.94364 - A11 1.91603 -0.00035 0.00000 -0.00082 -0.00082 1.91521 - A12 1.94217 0.00224 0.00000 0.00272 0.00272 1.94489 - A13 1.89125 0.00073 0.00000 -0.00104 -0.00104 1.89021 - A14 1.88699 -0.00015 0.00000 -0.00290 -0.00290 1.88408 - A15 1.88223 -0.00055 0.00000 0.00167 0.00167 1.88390 - A16 1.88323 -0.00016 0.00000 -0.00126 -0.00126 1.88197 - D1 2.53789 -0.00133 0.00000 0.09624 0.09620 2.63409 - D2 -1.70651 0.00544 0.00000 0.18055 0.18030 -1.52621 - D3 0.28745 0.00460 0.00000 0.16219 0.16227 0.44971 - D4 -0.52360 -0.00792 0.00000 0.00000 0.00000 -0.52360 - D5 1.51519 -0.00115 0.00000 0.08431 0.08411 1.59929 - D6 -2.77404 -0.00199 0.00000 0.06595 0.06607 -2.70797 - D7 3.11740 0.00320 0.00000 0.04898 0.04919 -3.11659 - D8 0.05310 -0.00311 0.00000 -0.04349 -0.04370 0.00940 - D9 1.04100 0.00126 0.00000 0.02800 0.02839 1.06939 - D10 3.13533 0.00072 0.00000 0.02635 0.02675 -3.12111 - D11 -1.06552 0.00122 0.00000 0.02962 0.03002 -1.03551 - D12 -1.00433 -0.00048 0.00000 -0.01478 -0.01554 -1.01987 - D13 1.09000 -0.00102 0.00000 -0.01642 -0.01718 1.07282 - D14 -3.11085 -0.00052 0.00000 -0.01315 -0.01391 -3.12476 - D15 -3.07199 -0.00004 0.00000 -0.00935 -0.00898 -3.08097 - D16 -0.97766 -0.00058 0.00000 -0.01099 -0.01063 -0.98829 - D17 1.10468 -0.00007 0.00000 -0.00773 -0.00736 1.09732 - Item Value Threshold Converged? - Maximum Force 0.004870 0.000450 NO - RMS Force 0.001721 0.000300 NO - Maximum Displacement 0.155635 0.001800 NO - RMS Displacement 0.042086 0.001200 NO - Predicted change in Energy=-1.474637D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.032745 0.335593 0.588598 - 2 6 0 -1.477024 0.352935 0.574265 - 3 6 0 -2.120735 0.879981 -0.707287 - 4 8 0 0.699800 0.445597 1.565816 - 5 8 0 0.572250 0.162976 -0.616118 - 6 1 0 -1.790467 -0.675027 0.743370 - 7 1 0 -1.784535 0.916813 1.444874 - 8 1 0 -1.853636 0.271464 -1.561842 - 9 1 0 -3.200060 0.869460 -0.605898 - 10 1 0 -1.814596 1.899538 -0.914230 - 11 1 0 1.518758 0.142370 -0.511548 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.509937 0.000000 - 3 C 2.571605 1.527912 0.000000 - 4 O 1.188283 2.393809 3.648438 0.000000 - 5 O 1.331242 2.377524 2.788293 2.203855 0.000000 - 6 H 2.090313 1.087910 2.152099 2.851954 2.851822 - 7 H 2.091299 1.081888 2.178573 2.531520 3.220310 - 8 H 2.861282 2.170582 1.082543 4.041361 2.605971 - 9 H 3.487529 2.151379 1.084128 4.483849 3.837910 - 10 H 2.849050 2.172914 1.084455 3.819261 2.966742 - 11 H 1.859003 3.193437 3.718641 2.253459 0.952489 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.739569 0.000000 - 8 H 2.492757 3.075970 0.000000 - 9 H 2.488557 2.492311 1.756214 0.000000 - 10 H 3.062125 2.555782 1.752584 1.753751 0.000000 - 11 H 3.632344 3.916515 3.534519 4.775438 3.789596 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.648008 -0.109757 0.023639 - 2 6 0 0.721384 -0.707328 0.241774 - 3 6 0 1.900285 0.166516 -0.183789 - 4 8 0 -1.633863 -0.739515 -0.184953 - 5 8 0 -0.665582 1.218875 0.105074 - 6 1 0 0.790273 -0.918746 1.306718 - 7 1 0 0.721542 -1.663884 -0.263678 - 8 1 0 1.923715 1.095124 0.372121 - 9 1 0 2.830345 -0.360994 -0.004746 - 10 1 0 1.852286 0.410076 -1.239449 - 11 1 0 -1.564572 1.506953 -0.021671 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.7816885 3.9455469 2.9874551 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 179.9983483876 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.62D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999983 -0.005225 0.002082 -0.001616 Ang= -0.67 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522943. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844247441 A.U. after 12 cycles - NFock= 12 Conv=0.60D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000170961 0.002932644 -0.000886955 - 2 6 0.000413128 -0.002939022 -0.000213201 - 3 6 0.000579591 0.000888288 0.000063317 - 4 8 -0.000369219 -0.000575886 0.000252516 - 5 8 -0.000202142 -0.001184298 0.000189894 - 6 1 0.000071757 0.000131423 0.000398120 - 7 1 -0.000401195 0.000424485 -0.000153792 - 8 1 -0.000009077 0.000065648 0.000257253 - 9 1 -0.000192520 0.000048896 0.000086523 - 10 1 -0.000011351 0.000184853 0.000041910 - 11 1 -0.000049934 0.000022968 -0.000035587 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002939022 RMS 0.000818611 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001307679 RMS 0.000393342 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 34 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.45D-03 DEPred=-1.47D-03 R= 9.80D-01 - TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 2.7941D+00 9.2720D-01 - Trust test= 9.80D-01 RLast= 3.09D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00295 0.02227 0.02325 0.04683 0.05380 - Eigenvalues --- 0.06110 0.06214 0.10078 0.11805 0.15187 - Eigenvalues --- 0.17316 0.17755 0.18554 0.23615 0.24172 - Eigenvalues --- 0.30068 0.34742 0.38278 0.40211 0.42133 - Eigenvalues --- 0.42816 0.44763 0.46251 0.53452 0.56627 - Eigenvalues --- 1.082221000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.22731934D-05 EMin= 2.95490653D-03 - Quartic linear search produced a step of 0.08766. - Iteration 1 RMS(Cart)= 0.00427538 RMS(Int)= 0.00005462 - Iteration 2 RMS(Cart)= 0.00001992 RMS(Int)= 0.00005250 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005250 - Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000188 - Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000210 - Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000238 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85337 -0.00047 0.00024 -0.00131 -0.00107 2.85230 - R2 2.24553 -0.00005 0.00002 -0.00005 -0.00003 2.24550 - R3 2.51568 -0.00009 -0.00019 -0.00035 -0.00054 2.51514 - R4 2.88734 -0.00012 -0.00026 0.00034 0.00008 2.88741 - R5 2.05585 -0.00008 0.00006 -0.00063 -0.00057 2.05529 - R6 2.04447 0.00021 0.00002 0.00074 0.00075 2.04523 - R7 2.04571 -0.00024 0.00005 -0.00076 -0.00071 2.04500 - R8 2.04871 0.00020 -0.00004 0.00068 0.00064 2.04935 - R9 2.04932 0.00016 -0.00010 0.00051 0.00042 2.04974 - R10 1.79994 -0.00005 0.00002 -0.00012 -0.00011 1.79984 - A1 2.17492 -0.00040 -0.00057 -0.00092 -0.00162 2.17330 - A2 1.98026 -0.00010 0.00076 -0.00058 0.00005 1.98031 - A3 2.12789 0.00049 0.00005 0.00149 0.00141 2.12929 - A4 2.01881 -0.00081 0.00161 -0.00481 -0.00328 2.01553 - A5 1.85017 0.00013 -0.00087 0.00259 0.00158 1.85175 - A6 1.85725 0.00062 -0.00017 0.00216 0.00195 1.85919 - A7 1.91233 0.00091 0.00558 0.00088 0.00647 1.91880 - A8 1.95565 -0.00066 -0.00517 -0.00112 -0.00625 1.94941 - A9 1.86033 -0.00012 -0.00098 0.00089 -0.00000 1.86032 - A10 1.94364 -0.00012 0.00003 0.00063 0.00066 1.94430 - A11 1.91521 -0.00005 -0.00007 0.00026 0.00019 1.91540 - A12 1.94489 -0.00001 0.00024 -0.00187 -0.00163 1.94326 - A13 1.89021 0.00010 -0.00009 0.00070 0.00060 1.89081 - A14 1.88408 0.00010 -0.00025 0.00113 0.00087 1.88496 - A15 1.88390 -0.00001 0.00015 -0.00082 -0.00068 1.88323 - A16 1.88197 0.00005 -0.00011 0.00066 0.00055 1.88252 - D1 2.63409 -0.00034 0.00843 0.00085 0.00928 2.64337 - D2 -1.52621 0.00040 0.01581 0.00086 0.01664 -1.50957 - D3 0.44971 0.00059 0.01422 0.00396 0.01819 0.46791 - D4 -0.52360 -0.00131 0.00000 0.00000 0.00000 -0.52360 - D5 1.59929 -0.00056 0.00737 0.00001 0.00736 1.60665 - D6 -2.70797 -0.00037 0.00579 0.00311 0.00892 -2.69905 - D7 -3.11659 0.00045 0.00431 -0.00080 0.00354 -3.11305 - D8 0.00940 -0.00049 -0.00383 -0.00165 -0.00551 0.00389 - D9 1.06939 0.00022 0.00249 0.00015 0.00267 1.07206 - D10 -3.12111 0.00023 0.00234 0.00160 0.00397 -3.11714 - D11 -1.03551 0.00018 0.00263 -0.00044 0.00222 -1.03329 - D12 -1.01987 -0.00008 -0.00136 -0.00061 -0.00204 -1.02191 - D13 1.07282 -0.00007 -0.00151 0.00084 -0.00074 1.07208 - D14 -3.12476 -0.00012 -0.00122 -0.00120 -0.00249 -3.12725 - D15 -3.08097 -0.00012 -0.00079 -0.00159 -0.00234 -3.08331 - D16 -0.98829 -0.00010 -0.00093 -0.00015 -0.00104 -0.98932 - D17 1.09732 -0.00015 -0.00064 -0.00219 -0.00279 1.09453 - Item Value Threshold Converged? - Maximum Force 0.000817 0.000450 NO - RMS Force 0.000252 0.000300 YES - Maximum Displacement 0.013722 0.001800 NO - RMS Displacement 0.004279 0.001200 NO - Predicted change in Energy=-1.531521D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.031994 0.337172 0.587530 - 2 6 0 -1.477261 0.350860 0.574851 - 3 6 0 -2.119102 0.878512 -0.707437 - 4 8 0 0.698143 0.438864 1.566247 - 5 8 0 0.570553 0.167198 -0.617669 - 6 1 0 -1.789642 -0.675988 0.750631 - 7 1 0 -1.787214 0.920728 1.441180 - 8 1 0 -1.852241 0.270288 -1.561801 - 9 1 0 -3.198863 0.870443 -0.606835 - 10 1 0 -1.810972 1.898089 -0.912473 - 11 1 0 1.517105 0.145535 -0.514225 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.509371 0.000000 - 3 C 2.568503 1.527953 0.000000 - 4 O 1.188268 2.392278 3.646889 0.000000 - 5 O 1.330955 2.376843 2.783572 2.204443 0.000000 - 6 H 2.090802 1.087611 2.156613 2.845557 2.855473 - 7 H 2.092553 1.082287 2.174509 2.534726 3.219586 - 8 H 2.859099 2.170803 1.082169 4.039501 2.602297 - 9 H 3.485589 2.151805 1.084467 4.482768 3.834472 - 10 H 2.843061 2.171961 1.084676 3.816942 2.958810 - 11 H 1.859070 3.192879 3.714376 2.255017 0.952434 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.739646 0.000000 - 8 H 2.499340 3.073304 0.000000 - 9 H 2.494007 2.487901 1.756570 0.000000 - 10 H 3.064677 2.548624 1.753017 1.753771 0.000000 - 11 H 3.634464 3.917021 3.530648 4.772256 3.782347 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.647235 -0.108906 0.020634 - 2 6 0 0.719951 -0.709416 0.240614 - 3 6 0 1.898417 0.166701 -0.181614 - 4 8 0 -1.634395 -0.738305 -0.182720 - 5 8 0 -0.662478 1.219284 0.105018 - 6 1 0 0.784561 -0.930958 1.303460 - 7 1 0 0.724505 -1.661366 -0.274280 - 8 1 0 1.922381 1.092727 0.377843 - 9 1 0 2.829060 -0.361817 -0.006568 - 10 1 0 1.848605 0.413670 -1.236624 - 11 1 0 -1.560919 1.509634 -0.020008 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.7808469 3.9528636 2.9902806 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0500773086 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.63D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 1.000000 -0.000850 0.000011 0.000414 Ang= -0.11 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522943. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.844262294 A.U. after 10 cycles - NFock= 10 Conv=0.41D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000032082 0.001151365 0.000053814 - 2 6 -0.000030007 -0.001095924 -0.000397260 - 3 6 -0.000044487 0.000604336 0.000268188 - 4 8 0.000067269 0.000024440 0.000015553 - 5 8 -0.000005141 -0.000693810 0.000074114 - 6 1 0.000002598 0.000035254 -0.000003980 - 7 1 0.000025919 -0.000004044 0.000007945 - 8 1 -0.000004417 -0.000005424 -0.000012460 - 9 1 0.000010427 -0.000003456 -0.000012329 - 10 1 -0.000007528 -0.000013271 -0.000000933 - 11 1 0.000017451 0.000000533 0.000007347 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001151365 RMS 0.000331379 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000696079 RMS 0.000164084 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 34 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.49D-05 DEPred=-1.53D-05 R= 9.70D-01 - TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 2.7941D+00 9.6490D-02 - Trust test= 9.70D-01 RLast= 3.22D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00295 0.02177 0.02325 0.04695 0.05384 - Eigenvalues --- 0.06108 0.06229 0.10102 0.11804 0.15196 - Eigenvalues --- 0.17411 0.17767 0.18548 0.24111 0.24257 - Eigenvalues --- 0.30068 0.34755 0.38261 0.40250 0.42198 - Eigenvalues --- 0.42999 0.44806 0.46334 0.53466 0.56636 - Eigenvalues --- 1.082531000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-1.20813121D-07. - DidBck=F Rises=F RFO-DIIS coefs: 0.98382 0.01618 - Iteration 1 RMS(Cart)= 0.00032289 RMS(Int)= 0.00000014 - Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000013 - Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000030 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85230 0.00004 0.00002 0.00007 0.00008 2.85238 - R2 2.24550 0.00005 0.00000 0.00003 0.00003 2.24554 - R3 2.51514 0.00002 0.00001 0.00006 0.00006 2.51520 - R4 2.88741 0.00002 -0.00000 -0.00001 -0.00002 2.88740 - R5 2.05529 -0.00003 0.00001 -0.00009 -0.00008 2.05521 - R6 2.04523 -0.00000 -0.00001 0.00001 0.00000 2.04523 - R7 2.04500 0.00001 0.00001 0.00004 0.00006 2.04506 - R8 2.04935 -0.00001 -0.00001 -0.00003 -0.00004 2.04930 - R9 2.04974 -0.00001 -0.00001 -0.00003 -0.00004 2.04970 - R10 1.79984 0.00002 0.00000 0.00003 0.00003 1.79987 - A1 2.17330 0.00005 0.00003 0.00015 0.00018 2.17347 - A2 1.98031 -0.00001 -0.00000 -0.00006 -0.00006 1.98025 - A3 2.12929 -0.00005 -0.00002 -0.00009 -0.00011 2.12918 - A4 2.01553 0.00010 0.00005 0.00037 0.00043 2.01595 - A5 1.85175 -0.00003 -0.00003 -0.00003 -0.00005 1.85170 - A6 1.85919 -0.00004 -0.00003 -0.00028 -0.00031 1.85889 - A7 1.91880 0.00024 -0.00010 0.00003 -0.00008 1.91872 - A8 1.94941 -0.00027 0.00010 -0.00005 0.00005 1.94946 - A9 1.86032 0.00001 0.00000 -0.00008 -0.00008 1.86024 - A10 1.94430 0.00001 -0.00001 0.00003 0.00002 1.94432 - A11 1.91540 0.00001 -0.00000 0.00000 0.00000 1.91540 - A12 1.94326 0.00001 0.00003 0.00007 0.00009 1.94335 - A13 1.89081 -0.00001 -0.00001 -0.00008 -0.00009 1.89072 - A14 1.88496 -0.00000 -0.00001 -0.00003 -0.00004 1.88491 - A15 1.88323 -0.00001 0.00001 0.00001 0.00002 1.88325 - A16 1.88252 -0.00001 -0.00001 -0.00006 -0.00006 1.88245 - D1 2.64337 -0.00030 -0.00015 -0.00015 -0.00030 2.64306 - D2 -1.50957 0.00005 -0.00027 0.00010 -0.00017 -1.50974 - D3 0.46791 0.00002 -0.00029 -0.00013 -0.00042 0.46749 - D4 -0.52360 -0.00070 -0.00000 0.00000 -0.00000 -0.52360 - D5 1.60665 -0.00035 -0.00012 0.00025 0.00013 1.60679 - D6 -2.69905 -0.00038 -0.00014 0.00003 -0.00012 -2.69917 - D7 -3.11305 0.00019 -0.00006 -0.00011 -0.00016 -3.11322 - D8 0.00389 -0.00019 0.00009 0.00005 0.00013 0.00403 - D9 1.07206 0.00014 -0.00004 -0.00026 -0.00030 1.07175 - D10 -3.11714 0.00013 -0.00006 -0.00034 -0.00041 -3.11755 - D11 -1.03329 0.00014 -0.00004 -0.00028 -0.00032 -1.03361 - D12 -1.02191 -0.00007 0.00003 -0.00050 -0.00047 -1.02238 - D13 1.07208 -0.00008 0.00001 -0.00059 -0.00058 1.07150 - D14 -3.12725 -0.00007 0.00004 -0.00053 -0.00049 -3.12774 - D15 -3.08331 -0.00006 0.00004 -0.00039 -0.00035 -3.08366 - D16 -0.98932 -0.00007 0.00002 -0.00047 -0.00046 -0.98978 - D17 1.09453 -0.00007 0.00005 -0.00041 -0.00037 1.09416 - Item Value Threshold Converged? - Maximum Force 0.000101 0.000450 YES - RMS Force 0.000027 0.000300 YES - Maximum Displacement 0.001093 0.001800 YES - RMS Displacement 0.000323 0.001200 YES - Predicted change in Energy=-6.234898D-08 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1883 -DE/DX = 0.0001 ! - ! R3 R(1,5) 1.331 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.528 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0876 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0823 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.0822 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0845 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0847 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9524 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 124.5207 -DE/DX = 0.0001 ! - ! A2 A(2,1,5) 113.4633 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 121.9995 -DE/DX = -0.0001 ! - ! A4 A(1,2,3) 115.4812 -DE/DX = 0.0001 ! - ! A5 A(1,2,6) 106.0976 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 106.524 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 109.9393 -DE/DX = 0.0002 ! - ! A8 A(3,2,7) 111.6928 -DE/DX = -0.0003 ! - ! A9 A(6,2,7) 106.5886 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.4001 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 109.7443 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.3407 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.3357 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 108.0002 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 107.9009 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 107.8604 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 151.4537 -DE/DX = -0.0003 ! - ! D2 D(4,1,2,6) -86.492 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) 26.8092 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) -29.9998 -DE/DX = -0.0007 ! - ! D5 D(5,1,2,6) 92.0544 -DE/DX = -0.0004 ! - ! D6 D(5,1,2,7) -154.6443 -DE/DX = -0.0004 ! - ! D7 D(2,1,5,11) -178.3648 -DE/DX = 0.0002 ! - ! D8 D(4,1,5,11) 0.2231 -DE/DX = -0.0002 ! - ! D9 D(1,2,3,8) 61.4243 -DE/DX = 0.0001 ! - ! D10 D(1,2,3,9) -178.5991 -DE/DX = 0.0001 ! - ! D11 D(1,2,3,10) -59.203 -DE/DX = 0.0001 ! - ! D12 D(6,2,3,8) -58.5509 -DE/DX = -0.0001 ! - ! D13 D(6,2,3,9) 61.4256 -DE/DX = -0.0001 ! - ! D14 D(6,2,3,10) -179.1783 -DE/DX = -0.0001 ! - ! D15 D(7,2,3,8) -176.6607 -DE/DX = -0.0001 ! - ! D16 D(7,2,3,9) -56.6841 -DE/DX = -0.0001 ! - ! D17 D(7,2,3,10) 62.712 -DE/DX = -0.0001 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02411434 RMS(Int)= 0.02010733 - Iteration 2 RMS(Cart)= 0.00054873 RMS(Int)= 0.02010315 - Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.02010315 - Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.02010315 - Iteration 1 RMS(Cart)= 0.01371985 RMS(Int)= 0.01147205 - Iteration 2 RMS(Cart)= 0.00782548 RMS(Int)= 0.01279713 - Iteration 3 RMS(Cart)= 0.00446519 RMS(Int)= 0.01452809 - Iteration 4 RMS(Cart)= 0.00254855 RMS(Int)= 0.01573249 - Iteration 5 RMS(Cart)= 0.00145488 RMS(Int)= 0.01647423 - Iteration 6 RMS(Cart)= 0.00083063 RMS(Int)= 0.01691285 - Iteration 7 RMS(Cart)= 0.00047426 RMS(Int)= 0.01716782 - Iteration 8 RMS(Cart)= 0.00027080 RMS(Int)= 0.01731481 - Iteration 9 RMS(Cart)= 0.00015463 RMS(Int)= 0.01739919 - Iteration 10 RMS(Cart)= 0.00008829 RMS(Int)= 0.01744751 - Iteration 11 RMS(Cart)= 0.00005042 RMS(Int)= 0.01747515 - Iteration 12 RMS(Cart)= 0.00002879 RMS(Int)= 0.01749095 - Iteration 13 RMS(Cart)= 0.00001644 RMS(Int)= 0.01749997 - Iteration 14 RMS(Cart)= 0.00000939 RMS(Int)= 0.01750513 - Iteration 15 RMS(Cart)= 0.00000536 RMS(Int)= 0.01750807 - Iteration 16 RMS(Cart)= 0.00000306 RMS(Int)= 0.01750975 - Iteration 17 RMS(Cart)= 0.00000175 RMS(Int)= 0.01751071 - Iteration 18 RMS(Cart)= 0.00000100 RMS(Int)= 0.01751126 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.026395 0.295490 0.596525 - 2 6 0 -1.480949 0.377110 0.593835 - 3 6 0 -2.108252 0.861362 -0.712627 - 4 8 0 0.702756 0.352224 1.571991 - 5 8 0 0.555149 0.245641 -0.624451 - 6 1 0 -1.840060 -0.638608 0.743589 - 7 1 0 -1.756550 0.937646 1.477765 - 8 1 0 -1.849638 0.212374 -1.539254 - 9 1 0 -3.188332 0.877365 -0.616481 - 10 1 0 -1.780580 1.865505 -0.959644 - 11 1 0 1.502560 0.215591 -0.531247 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.509554 0.000000 - 3 C 2.567256 1.528022 0.000000 - 4 O 1.188367 2.392900 3.657931 0.000000 - 5 O 1.331483 2.376384 2.735067 2.203974 0.000000 - 6 H 2.092324 1.087690 2.107700 2.852001 2.896628 - 7 H 2.089938 1.082353 2.219759 2.529778 3.200334 - 8 H 2.843933 2.170977 1.082303 4.026675 2.573125 - 9 H 3.484886 2.151808 1.084469 4.495080 3.796418 - 10 H 2.855130 2.172188 1.084753 3.855665 2.862158 - 11 H 1.859386 3.192683 3.672584 2.254322 0.952458 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.740851 0.000000 - 8 H 2.436315 3.104366 0.000000 - 9 H 2.442499 2.537617 1.756652 0.000000 - 10 H 3.029046 2.608154 1.753157 1.753838 0.000000 - 11 H 3.678039 3.896061 3.500474 4.738109 3.699290 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.653224 -0.108258 0.046339 - 2 6 0 0.708609 -0.746515 0.175920 - 3 6 0 1.892086 0.163740 -0.149147 - 4 8 0 -1.661132 -0.705214 -0.153617 - 5 8 0 -0.619051 1.222256 0.083933 - 6 1 0 0.816678 -1.020955 1.222856 - 7 1 0 0.665471 -1.671246 -0.384882 - 8 1 0 1.913198 1.030559 0.498586 - 9 1 0 2.820287 -0.381830 -0.019267 - 10 1 0 1.851432 0.513058 -1.175312 - 11 1 0 -1.510435 1.540279 -0.023177 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.8873129 3.9825595 2.9880837 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.2604290046 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.49D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 0.999907 -0.011044 -0.001490 0.007820 Ang= -1.56 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522959. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.842560544 A.U. after 12 cycles - NFock= 12 Conv=0.71D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.001082660 0.018115632 -0.001790251 - 2 6 0.000000983 -0.016813497 -0.004861902 - 3 6 -0.000262903 0.009245080 0.002821841 - 4 8 -0.000436264 -0.006194860 0.000764863 - 5 8 0.000675153 -0.005866935 0.000658452 - 6 1 0.001506076 -0.000889977 0.005597348 - 7 1 -0.002355537 0.002728909 -0.003467771 - 8 1 0.000430608 -0.000253991 0.001186037 - 9 1 -0.000053250 -0.000063587 0.000156364 - 10 1 -0.000589259 -0.000029928 -0.001125039 - 11 1 0.000001735 0.000023154 0.000060058 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.018115632 RMS 0.005133278 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007644644 RMS 0.002432929 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 35 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00295 0.02171 0.02324 0.04681 0.05399 - Eigenvalues --- 0.06107 0.06230 0.10104 0.11817 0.15195 - Eigenvalues --- 0.17401 0.17753 0.18579 0.24067 0.24243 - Eigenvalues --- 0.30057 0.34752 0.38258 0.40248 0.42196 - Eigenvalues --- 0.42994 0.44803 0.46317 0.53461 0.56636 - Eigenvalues --- 1.082501000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.65676019D-03 EMin= 2.95469763D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.04057753 RMS(Int)= 0.00166046 - Iteration 2 RMS(Cart)= 0.00192092 RMS(Int)= 0.00054124 - Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00054123 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054123 - Iteration 1 RMS(Cart)= 0.00001394 RMS(Int)= 0.00001198 - Iteration 2 RMS(Cart)= 0.00000796 RMS(Int)= 0.00001337 - Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00001518 - Iteration 4 RMS(Cart)= 0.00000260 RMS(Int)= 0.00001644 - Iteration 5 RMS(Cart)= 0.00000148 RMS(Int)= 0.00001721 - Iteration 6 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001767 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85264 0.00099 0.00000 0.00220 0.00220 2.85484 - R2 2.24569 0.00008 0.00000 0.00036 0.00036 2.24605 - R3 2.51614 -0.00017 0.00000 -0.00189 -0.00189 2.51425 - R4 2.88754 0.00042 0.00000 -0.00258 -0.00258 2.88496 - R5 2.05544 0.00110 0.00000 -0.00047 -0.00047 2.05497 - R6 2.04535 -0.00082 0.00000 0.00083 0.00083 2.04618 - R7 2.04526 -0.00065 0.00000 0.00044 0.00044 2.04569 - R8 2.04935 0.00007 0.00000 -0.00014 -0.00014 2.04921 - R9 2.04989 0.00005 0.00000 -0.00094 -0.00094 2.04895 - R10 1.79989 0.00001 0.00000 0.00021 0.00021 1.80010 - A1 2.17390 -0.00128 0.00000 -0.00392 -0.00521 2.16869 - A2 1.97896 0.00230 0.00000 0.00803 0.00674 1.98570 - A3 2.12761 -0.00057 0.00000 0.00238 0.00109 2.12870 - A4 2.01373 0.00164 0.00000 0.01627 0.01534 2.02907 - A5 1.85349 -0.00265 0.00000 -0.00824 -0.00982 1.84367 - A6 1.85543 0.00222 0.00000 0.00016 -0.00028 1.85515 - A7 1.85263 0.00602 0.00000 0.06559 0.06557 1.91820 - A8 2.01484 -0.00668 0.00000 -0.06091 -0.06047 1.95437 - A9 1.86200 -0.00051 0.00000 -0.01091 -0.00989 1.85211 - A10 1.94431 -0.00198 0.00000 -0.00001 -0.00001 1.94431 - A11 1.91532 -0.00026 0.00000 -0.00015 -0.00016 1.91516 - A12 1.94341 0.00224 0.00000 0.00207 0.00207 1.94548 - A13 1.89077 0.00070 0.00000 -0.00122 -0.00122 1.88955 - A14 1.88491 -0.00012 0.00000 -0.00194 -0.00194 1.88297 - A15 1.88323 -0.00056 0.00000 0.00119 0.00119 1.88442 - A16 1.88227 -0.00011 0.00000 -0.00088 -0.00088 1.88139 - D1 2.71447 -0.00128 0.00000 0.09329 0.09325 2.80772 - D2 -1.52180 0.00534 0.00000 0.17865 0.17840 -1.34340 - D3 0.45669 0.00456 0.00000 0.16271 0.16281 0.61950 - D4 -0.34907 -0.00764 0.00000 0.00000 0.00001 -0.34906 - D5 1.69785 -0.00103 0.00000 0.08536 0.08516 1.78300 - D6 -2.60685 -0.00180 0.00000 0.06942 0.06957 -2.53727 - D7 3.11994 0.00305 0.00000 0.04433 0.04451 -3.11874 - D8 0.05407 -0.00309 0.00000 -0.04583 -0.04601 0.00806 - D9 1.03970 0.00127 0.00000 0.02350 0.02383 1.06353 - D10 3.13359 0.00070 0.00000 0.02187 0.02220 -3.12739 - D11 -1.06569 0.00125 0.00000 0.02456 0.02489 -1.04080 - D12 -1.00770 -0.00047 0.00000 -0.02034 -0.02111 -1.02880 - D13 1.08619 -0.00104 0.00000 -0.02197 -0.02274 1.06346 - D14 -3.11309 -0.00050 0.00000 -0.01928 -0.02004 -3.13314 - D15 -3.06636 -0.00012 0.00000 -0.01676 -0.01633 -3.08269 - D16 -0.97248 -0.00069 0.00000 -0.01839 -0.01796 -0.99043 - D17 1.11143 -0.00015 0.00000 -0.01570 -0.01527 1.09616 - Item Value Threshold Converged? - Maximum Force 0.004798 0.000450 NO - RMS Force 0.001678 0.000300 NO - Maximum Displacement 0.154147 0.001800 NO - RMS Displacement 0.040206 0.001200 NO - Predicted change in Energy=-1.456169D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.032847 0.308567 0.590859 - 2 6 0 -1.476565 0.369941 0.577595 - 3 6 0 -2.121247 0.859792 -0.716665 - 4 8 0 0.692239 0.270653 1.579005 - 5 8 0 0.579190 0.281608 -0.621974 - 6 1 0 -1.812901 -0.640077 0.799558 - 7 1 0 -1.763416 0.975959 1.427829 - 8 1 0 -1.875625 0.213413 -1.549579 - 9 1 0 -3.199792 0.875574 -0.605286 - 10 1 0 -1.796084 1.863432 -0.966844 - 11 1 0 1.523852 0.222840 -0.514498 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.510718 0.000000 - 3 C 2.579455 1.526656 0.000000 - 4 O 1.188557 2.390897 3.678707 0.000000 - 5 O 1.330481 2.381784 2.763263 2.203907 0.000000 - 6 H 2.085730 1.087441 2.154906 2.777173 2.931272 - 7 H 2.091051 1.082792 2.177244 2.559404 3.189297 - 8 H 2.869285 2.169935 1.082535 4.047869 2.625114 - 9 H 3.493167 2.150438 1.084395 4.503882 3.825412 - 10 H 2.861649 2.172072 1.084257 3.900005 2.874548 - 11 H 1.858026 3.196374 3.705850 2.253136 0.952571 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.734574 0.000000 - 8 H 2.500165 3.075553 0.000000 - 9 H 2.488825 2.491347 1.756008 0.000000 - 10 H 3.063987 2.554043 1.751704 1.754133 0.000000 - 11 H 3.688535 3.891780 3.553580 4.769394 3.730701 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.652508 -0.104367 0.013774 - 2 6 0 0.711450 -0.737577 0.158458 - 3 6 0 1.909044 0.166416 -0.123042 - 4 8 0 -1.662413 -0.715384 -0.125567 - 5 8 0 -0.635937 1.224646 0.074035 - 6 1 0 0.757077 -1.104846 1.180984 - 7 1 0 0.707930 -1.614879 -0.476181 - 8 1 0 1.935669 1.009504 0.555466 - 9 1 0 2.828438 -0.395847 -0.002669 - 10 1 0 1.884220 0.554244 -1.135261 - 11 1 0 -1.534448 1.530894 -0.005219 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.9345672 3.9474844 2.9592577 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0039920429 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.58D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999983 -0.005274 0.001816 -0.001631 Ang= -0.67 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522930. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843979282 A.U. after 12 cycles - NFock= 12 Conv=0.69D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000335731 0.002649934 -0.000583926 - 2 6 0.000281396 -0.002913159 0.000113314 - 3 6 0.000494361 0.001097945 0.000103163 - 4 8 -0.000491837 -0.000439903 -0.000047546 - 5 8 -0.000067253 -0.000993451 0.000125630 - 6 1 -0.000182814 0.000094266 0.000366293 - 7 1 -0.000274638 0.000417962 -0.000243550 - 8 1 0.000024744 0.000002651 0.000101097 - 9 1 -0.000071789 -0.000014519 0.000112319 - 10 1 0.000005463 0.000057984 0.000005668 - 11 1 -0.000053364 0.000040290 -0.000052463 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002913159 RMS 0.000768414 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.001130979 RMS 0.000360849 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 35 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.42D-03 DEPred=-1.46D-03 R= 9.74D-01 - TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 2.7941D+00 9.2744D-01 - Trust test= 9.74D-01 RLast= 3.09D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00296 0.02204 0.02327 0.04749 0.05384 - Eigenvalues --- 0.06107 0.06223 0.10145 0.11794 0.15194 - Eigenvalues --- 0.17441 0.17745 0.18540 0.24069 0.24261 - Eigenvalues --- 0.30066 0.34765 0.38267 0.40244 0.42213 - Eigenvalues --- 0.43028 0.44819 0.46377 0.53458 0.56637 - Eigenvalues --- 1.082551000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-1.52184041D-05 EMin= 2.95650692D-03 - Quartic linear search produced a step of 0.07719. - Iteration 1 RMS(Cart)= 0.00477807 RMS(Int)= 0.00004808 - Iteration 2 RMS(Cart)= 0.00002067 RMS(Int)= 0.00004561 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004561 - Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000175 - Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000195 - Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000222 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85484 -0.00033 0.00017 -0.00096 -0.00079 2.85406 - R2 2.24605 -0.00030 0.00003 -0.00018 -0.00015 2.24589 - R3 2.51425 -0.00010 -0.00015 -0.00041 -0.00056 2.51369 - R4 2.88496 -0.00010 -0.00020 0.00067 0.00047 2.88543 - R5 2.05497 0.00004 -0.00004 -0.00041 -0.00044 2.05452 - R6 2.04618 0.00012 0.00006 0.00044 0.00050 2.04668 - R7 2.04569 -0.00007 0.00003 -0.00036 -0.00033 2.04537 - R8 2.04921 0.00008 -0.00001 0.00038 0.00037 2.04958 - R9 2.04895 0.00005 -0.00007 0.00022 0.00015 2.04910 - R10 1.80010 -0.00006 0.00002 -0.00013 -0.00011 1.79999 - A1 2.16869 -0.00049 -0.00040 -0.00175 -0.00226 2.16643 - A2 1.98570 0.00014 0.00052 0.00079 0.00121 1.98690 - A3 2.12870 0.00034 0.00008 0.00098 0.00095 2.12965 - A4 2.02907 -0.00094 0.00118 -0.00523 -0.00414 2.02493 - A5 1.84367 0.00039 -0.00076 0.00542 0.00454 1.84821 - A6 1.85515 0.00055 -0.00002 0.00077 0.00068 1.85583 - A7 1.91820 0.00075 0.00506 0.00084 0.00592 1.92411 - A8 1.95437 -0.00054 -0.00467 -0.00186 -0.00651 1.94787 - A9 1.85211 -0.00012 -0.00076 0.00091 0.00023 1.85235 - A10 1.94431 -0.00008 -0.00000 0.00073 0.00073 1.94504 - A11 1.91516 -0.00014 -0.00001 -0.00025 -0.00026 1.91490 - A12 1.94548 0.00003 0.00016 -0.00147 -0.00131 1.94418 - A13 1.88955 0.00010 -0.00009 0.00051 0.00042 1.88997 - A14 1.88297 0.00005 -0.00015 0.00070 0.00055 1.88352 - A15 1.88442 0.00005 0.00009 -0.00020 -0.00011 1.88431 - A16 1.88139 0.00008 -0.00007 0.00048 0.00041 1.88180 - D1 2.80772 -0.00037 0.00720 -0.00125 0.00594 2.81365 - D2 -1.34340 0.00028 0.01377 0.00059 0.01434 -1.32907 - D3 0.61950 0.00055 0.01257 0.00428 0.01686 0.63636 - D4 -0.34906 -0.00113 0.00000 0.00000 -0.00000 -0.34906 - D5 1.78300 -0.00048 0.00657 0.00184 0.00840 1.79140 - D6 -2.53727 -0.00021 0.00537 0.00554 0.01092 -2.52635 - D7 -3.11874 0.00034 0.00344 -0.00207 0.00139 -3.11735 - D8 0.00806 -0.00041 -0.00355 -0.00087 -0.00444 0.00362 - D9 1.06353 0.00030 0.00184 0.00405 0.00591 1.06944 - D10 -3.12739 0.00029 0.00171 0.00500 0.00673 -3.12067 - D11 -1.04080 0.00028 0.00192 0.00366 0.00560 -1.03521 - D12 -1.02880 -0.00013 -0.00163 -0.00007 -0.00177 -1.03057 - D13 1.06346 -0.00014 -0.00175 0.00087 -0.00095 1.06251 - D14 -3.13314 -0.00016 -0.00155 -0.00047 -0.00208 -3.13521 - D15 -3.08269 -0.00013 -0.00126 -0.00060 -0.00181 -3.08450 - D16 -0.99043 -0.00015 -0.00139 0.00035 -0.00099 -0.99143 - D17 1.09616 -0.00016 -0.00118 -0.00099 -0.00212 1.09403 - Item Value Threshold Converged? - Maximum Force 0.000941 0.000450 NO - RMS Force 0.000250 0.000300 YES - Maximum Displacement 0.013775 0.001800 NO - RMS Displacement 0.004780 0.001200 NO - Predicted change in Energy=-1.481137D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.031965 0.309134 0.589508 - 2 6 0 -1.477211 0.366383 0.578456 - 3 6 0 -2.119403 0.858136 -0.716613 - 4 8 0 0.690326 0.265072 1.577987 - 5 8 0 0.578046 0.286306 -0.623204 - 6 1 0 -1.815087 -0.641433 0.806847 - 7 1 0 -1.764929 0.979073 1.423940 - 8 1 0 -1.876117 0.211075 -1.549457 - 9 1 0 -3.198075 0.878624 -0.605339 - 10 1 0 -1.789810 1.860686 -0.965703 - 11 1 0 1.522795 0.228644 -0.516421 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.510302 0.000000 - 3 C 2.575993 1.526904 0.000000 - 4 O 1.188475 2.389047 3.675798 0.000000 - 5 O 1.330186 2.382117 2.758976 2.204155 0.000000 - 6 H 2.088639 1.087205 2.159224 2.773717 2.938168 - 7 H 2.091393 1.083058 2.173072 2.561602 3.187515 - 8 H 2.868024 2.170544 1.082361 4.046042 2.624218 - 9 H 3.490721 2.150612 1.084590 4.501447 3.822336 - 10 H 2.853920 2.171425 1.084336 3.894537 2.864039 - 11 H 1.857992 3.196524 3.701614 2.254081 0.952512 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.734750 0.000000 - 8 H 2.506525 3.072991 0.000000 - 9 H 2.493492 2.486357 1.756289 0.000000 - 10 H 3.066459 2.547205 1.751980 1.754286 0.000000 - 11 H 3.694528 3.890665 3.552475 4.766235 3.720050 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.651591 -0.103649 0.012046 - 2 6 0 0.710450 -0.739693 0.158010 - 3 6 0 1.906643 0.167213 -0.121415 - 4 8 0 -1.661764 -0.714808 -0.124000 - 5 8 0 -0.633998 1.224971 0.074129 - 6 1 0 0.754871 -1.117888 1.176347 - 7 1 0 0.710757 -1.610087 -0.486528 - 8 1 0 1.935213 1.006208 0.561794 - 9 1 0 2.826847 -0.395541 -0.007980 - 10 1 0 1.877465 0.560400 -1.131532 - 11 1 0 -1.532061 1.532388 -0.004971 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.9266212 3.9558874 2.9627425 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0548576677 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.60D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 1.000000 -0.000953 -0.000064 0.000149 Ang= -0.11 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522944. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843993753 A.U. after 10 cycles - NFock= 10 Conv=0.97D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000051541 0.000996719 0.000211030 - 2 6 -0.000095258 -0.000986947 -0.000420970 - 3 6 -0.000051089 0.000608461 0.000289673 - 4 8 0.000072052 0.000010653 -0.000015459 - 5 8 -0.000039633 -0.000598386 0.000008370 - 6 1 -0.000009852 0.000021722 -0.000011360 - 7 1 0.000034015 0.000038321 0.000007706 - 8 1 0.000018049 -0.000028229 -0.000048849 - 9 1 0.000022510 -0.000026039 -0.000013424 - 10 1 -0.000005810 -0.000049045 -0.000003863 - 11 1 0.000003475 0.000012769 -0.000002854 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000996719 RMS 0.000303209 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000585952 RMS 0.000140762 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 35 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.45D-05 DEPred=-1.48D-05 R= 9.77D-01 - TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 2.7941D+00 9.4538D-02 - Trust test= 9.77D-01 RLast= 3.15D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00296 0.02114 0.02337 0.04731 0.05383 - Eigenvalues --- 0.06105 0.06243 0.10147 0.11787 0.15205 - Eigenvalues --- 0.17502 0.17819 0.18515 0.24172 0.25151 - Eigenvalues --- 0.30088 0.34738 0.38264 0.40268 0.42215 - Eigenvalues --- 0.43280 0.44838 0.46461 0.53529 0.56634 - Eigenvalues --- 1.083081000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-2.78305028D-07. - DidBck=F Rises=F RFO-DIIS coefs: 0.99795 0.00205 - Iteration 1 RMS(Cart)= 0.00064069 RMS(Int)= 0.00000032 - Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000008 - Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000029 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85406 0.00007 0.00000 0.00019 0.00019 2.85425 - R2 2.24589 0.00003 0.00000 -0.00000 -0.00000 2.24589 - R3 2.51369 -0.00001 0.00000 0.00004 0.00004 2.51373 - R4 2.88543 -0.00002 -0.00000 -0.00011 -0.00011 2.88532 - R5 2.05452 -0.00002 0.00000 -0.00008 -0.00008 2.05444 - R6 2.04668 0.00002 -0.00000 0.00008 0.00008 2.04676 - R7 2.04537 0.00006 0.00000 0.00017 0.00017 2.04553 - R8 2.04958 -0.00002 -0.00000 -0.00006 -0.00006 2.04951 - R9 2.04910 -0.00005 -0.00000 -0.00011 -0.00011 2.04899 - R10 1.79999 0.00000 0.00000 -0.00000 -0.00000 1.79999 - A1 2.16643 0.00011 0.00000 0.00038 0.00039 2.16682 - A2 1.98690 -0.00008 -0.00000 -0.00030 -0.00031 1.98660 - A3 2.12965 -0.00004 -0.00000 -0.00008 -0.00008 2.12957 - A4 2.02493 0.00010 0.00001 0.00037 0.00038 2.02531 - A5 1.84821 -0.00002 -0.00001 0.00004 0.00003 1.84824 - A6 1.85583 -0.00005 -0.00000 -0.00040 -0.00040 1.85543 - A7 1.92411 0.00019 -0.00001 0.00005 0.00004 1.92415 - A8 1.94787 -0.00024 0.00001 -0.00018 -0.00017 1.94770 - A9 1.85235 0.00002 -0.00000 0.00010 0.00010 1.85245 - A10 1.94504 -0.00000 -0.00000 -0.00002 -0.00002 1.94502 - A11 1.91490 0.00000 0.00000 0.00002 0.00002 1.91492 - A12 1.94418 0.00001 0.00000 0.00012 0.00012 1.94430 - A13 1.88997 -0.00001 -0.00000 -0.00014 -0.00014 1.88983 - A14 1.88352 -0.00001 -0.00000 -0.00017 -0.00017 1.88335 - A15 1.88431 0.00001 0.00000 0.00019 0.00019 1.88450 - A16 1.88180 0.00001 -0.00000 0.00005 0.00005 1.88185 - D1 2.81365 -0.00026 -0.00001 -0.00019 -0.00020 2.81345 - D2 -1.32907 0.00003 -0.00003 0.00014 0.00011 -1.32895 - D3 0.63636 0.00003 -0.00003 0.00010 0.00007 0.63643 - D4 -0.34906 -0.00059 0.00000 0.00000 -0.00000 -0.34906 - D5 1.79140 -0.00030 -0.00002 0.00033 0.00031 1.79171 - D6 -2.52635 -0.00030 -0.00002 0.00029 0.00027 -2.52608 - D7 -3.11735 0.00015 -0.00000 -0.00054 -0.00054 -3.11789 - D8 0.00362 -0.00017 0.00001 -0.00035 -0.00034 0.00328 - D9 1.06944 0.00012 -0.00001 -0.00122 -0.00124 1.06821 - D10 -3.12067 0.00011 -0.00001 -0.00140 -0.00141 -3.12208 - D11 -1.03521 0.00013 -0.00001 -0.00108 -0.00109 -1.03630 - D12 -1.03057 -0.00007 0.00000 -0.00158 -0.00157 -1.03214 - D13 1.06251 -0.00008 0.00000 -0.00175 -0.00175 1.06077 - D14 -3.13521 -0.00006 0.00000 -0.00143 -0.00143 -3.13664 - D15 -3.08450 -0.00007 0.00000 -0.00162 -0.00162 -3.08612 - D16 -0.99143 -0.00008 0.00000 -0.00179 -0.00179 -0.99322 - D17 1.09403 -0.00006 0.00000 -0.00148 -0.00147 1.09256 - Item Value Threshold Converged? - Maximum Force 0.000113 0.000450 YES - RMS Force 0.000035 0.000300 YES - Maximum Displacement 0.002082 0.001800 NO - RMS Displacement 0.000641 0.001200 YES - Predicted change in Energy=-1.406675D-07 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.032066 0.308870 0.589689 - 2 6 0 -1.477193 0.366496 0.578347 - 3 6 0 -2.119517 0.858251 -0.716588 - 4 8 0 0.690620 0.264889 1.578042 - 5 8 0 0.578010 0.285852 -0.623106 - 6 1 0 -1.815379 -0.641103 0.807041 - 7 1 0 -1.764507 0.979611 1.423712 - 8 1 0 -1.875405 0.211748 -1.549738 - 9 1 0 -3.198210 0.877522 -0.605635 - 10 1 0 -1.790777 1.861116 -0.965293 - 11 1 0 1.522792 0.228448 -0.516473 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.510402 0.000000 - 3 C 2.576333 1.526846 0.000000 - 4 O 1.188473 2.389378 3.676176 0.000000 - 5 O 1.330209 2.381986 2.759173 2.204126 0.000000 - 6 H 2.088718 1.087164 2.159168 2.774039 2.938176 - 7 H 2.091211 1.083098 2.172934 2.561697 3.187185 - 8 H 2.867931 2.170545 1.082449 4.046025 2.623621 - 9 H 3.490967 2.150549 1.084556 4.501862 3.822332 - 10 H 2.854854 2.171416 1.084279 3.895359 2.865258 - 11 H 1.858043 3.196498 3.701772 2.254070 0.952512 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.734815 0.000000 - 8 H 2.507063 3.072998 0.000000 - 9 H 2.492810 2.486801 1.756246 0.000000 - 10 H 3.066410 2.546583 1.751899 1.754331 0.000000 - 11 H 3.694752 3.890359 3.551853 4.766247 3.721127 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.651728 -0.103740 0.012125 - 2 6 0 0.710540 -0.739552 0.158018 - 3 6 0 1.906844 0.167094 -0.121461 - 4 8 0 -1.662007 -0.714703 -0.123996 - 5 8 0 -0.633983 1.224903 0.074164 - 6 1 0 0.755034 -1.117948 1.176233 - 7 1 0 0.710649 -1.609779 -0.486811 - 8 1 0 1.934846 1.006868 0.560955 - 9 1 0 2.826983 -0.395410 -0.006589 - 10 1 0 1.878430 0.559379 -1.131889 - 11 1 0 -1.531955 1.532481 -0.005332 - --------------------------------------------------------------------- - Rotational constants (GHZ): 9.9282112 3.9550146 2.9623982 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0503111750 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.60D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 1.000000 0.000044 0.000012 0.000017 Ang= 0.01 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522944. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843993903 A.U. after 7 cycles - NFock= 7 Conv=0.94D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000045470 0.001019844 0.000077432 - 2 6 -0.000034826 -0.000934225 -0.000265734 - 3 6 0.000015065 0.000505790 0.000179778 - 4 8 0.000001338 0.000007128 -0.000005712 - 5 8 -0.000021267 -0.000591440 0.000008764 - 6 1 -0.000017393 -0.000000697 -0.000002425 - 7 1 0.000003886 0.000003649 0.000001753 - 8 1 0.000001132 -0.000002062 0.000000407 - 9 1 0.000004146 -0.000003742 0.000003814 - 10 1 -0.000000334 -0.000005857 0.000002719 - 11 1 0.000002784 0.000001612 -0.000000796 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.001019844 RMS 0.000282413 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000583548 RMS 0.000135971 - Search for a local minimum. - Step number 4 out of a maximum of 53 on scan point 35 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 4 - DE= -1.50D-07 DEPred=-1.41D-07 R= 1.06D+00 - Trust test= 1.06D+00 RLast= 4.66D-03 DXMaxT set to 1.66D+00 - ITU= 0 1 1 0 - Eigenvalues --- 0.00293 0.02129 0.02316 0.04438 0.05383 - Eigenvalues --- 0.06077 0.06237 0.10161 0.11800 0.15255 - Eigenvalues --- 0.17438 0.17767 0.18614 0.24152 0.25837 - Eigenvalues --- 0.29972 0.34595 0.38313 0.40351 0.42214 - Eigenvalues --- 0.42543 0.44885 0.46316 0.53497 0.56671 - Eigenvalues --- 1.084561000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 - RFO step: Lambda=-7.13847859D-09. - DidBck=F Rises=F RFO-DIIS coefs: 1.08637 -0.08696 0.00059 - Iteration 1 RMS(Cart)= 0.00008103 RMS(Int)= 0.00000007 - Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 - Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000011 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85425 0.00001 0.00002 0.00002 0.00003 2.85428 - R2 2.24589 -0.00000 -0.00000 -0.00000 -0.00000 2.24589 - R3 2.51373 -0.00000 0.00000 -0.00001 -0.00001 2.51372 - R4 2.88532 -0.00001 -0.00001 0.00000 -0.00001 2.88531 - R5 2.05444 0.00001 -0.00001 0.00001 0.00001 2.05445 - R6 2.04676 0.00000 0.00001 0.00000 0.00001 2.04677 - R7 2.04553 0.00000 0.00001 -0.00000 0.00001 2.04554 - R8 2.04951 -0.00000 -0.00001 -0.00000 -0.00001 2.04950 - R9 2.04899 -0.00001 -0.00001 -0.00001 -0.00002 2.04897 - R10 1.79999 0.00000 0.00000 0.00000 0.00000 1.79999 - A1 2.16682 0.00000 0.00003 -0.00004 -0.00000 2.16682 - A2 1.98660 0.00000 -0.00003 0.00005 0.00003 1.98662 - A3 2.12957 -0.00001 -0.00001 -0.00001 -0.00002 2.12956 - A4 2.02531 0.00000 0.00004 -0.00003 0.00000 2.02531 - A5 1.84824 0.00001 -0.00000 0.00017 0.00017 1.84841 - A6 1.85543 0.00000 -0.00003 -0.00005 -0.00009 1.85534 - A7 1.92415 0.00021 -0.00000 -0.00006 -0.00006 1.92409 - A8 1.94770 -0.00022 -0.00001 -0.00001 -0.00002 1.94768 - A9 1.85245 -0.00000 0.00001 -0.00001 0.00000 1.85245 - A10 1.94502 -0.00000 -0.00000 -0.00001 -0.00001 1.94501 - A11 1.91492 -0.00001 0.00000 -0.00005 -0.00004 1.91488 - A12 1.94430 -0.00000 0.00001 -0.00000 0.00001 1.94431 - A13 1.88983 0.00000 -0.00001 0.00001 0.00000 1.88984 - A14 1.88335 0.00000 -0.00001 0.00003 0.00001 1.88336 - A15 1.88450 0.00000 0.00002 0.00002 0.00003 1.88453 - A16 1.88185 0.00000 0.00000 -0.00000 0.00000 1.88185 - D1 2.81345 -0.00024 -0.00002 -0.00014 -0.00016 2.81329 - D2 -1.32895 0.00003 0.00000 -0.00011 -0.00011 -1.32906 - D3 0.63643 0.00004 -0.00000 -0.00007 -0.00007 0.63637 - D4 -0.34906 -0.00058 -0.00000 0.00000 -0.00000 -0.34907 - D5 1.79171 -0.00031 0.00002 0.00003 0.00006 1.79177 - D6 -2.52608 -0.00030 0.00002 0.00008 0.00009 -2.52599 - D7 -3.11789 0.00016 -0.00005 -0.00012 -0.00017 -3.11806 - D8 0.00328 -0.00017 -0.00003 0.00002 -0.00001 0.00327 - D9 1.06821 0.00012 -0.00011 0.00011 0.00000 1.06821 - D10 -3.12208 0.00011 -0.00013 0.00010 -0.00003 -3.12210 - D11 -1.03630 0.00011 -0.00010 0.00009 -0.00001 -1.03630 - D12 -1.03214 -0.00006 -0.00013 -0.00004 -0.00018 -1.03232 - D13 1.06077 -0.00006 -0.00015 -0.00006 -0.00021 1.06055 - D14 -3.13664 -0.00006 -0.00012 -0.00007 -0.00019 -3.13683 - D15 -3.08612 -0.00006 -0.00014 0.00001 -0.00013 -3.08625 - D16 -0.99322 -0.00006 -0.00015 -0.00001 -0.00016 -0.99338 - D17 1.09256 -0.00006 -0.00013 -0.00002 -0.00014 1.09242 - Item Value Threshold Converged? - Maximum Force 0.000014 0.000450 YES - RMS Force 0.000005 0.000300 YES - Maximum Displacement 0.000373 0.001800 YES - RMS Displacement 0.000081 0.001200 YES - Predicted change in Energy=-6.700493D-09 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5104 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1885 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.3302 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5268 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0872 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0831 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.0824 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0846 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0843 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9525 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 124.1495 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 113.8236 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 122.0156 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 116.0417 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 105.8962 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 106.3083 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 110.2456 -DE/DX = 0.0002 ! - ! A8 A(3,2,7) 111.595 -DE/DX = -0.0002 ! - ! A9 A(6,2,7) 106.1374 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.4414 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 109.7168 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.4 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.2795 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 107.9082 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 107.9736 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 107.8222 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 161.199 -DE/DX = -0.0002 ! - ! D2 D(4,1,2,6) -76.1434 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) 36.465 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) -19.9999 -DE/DX = -0.0006 ! - ! D5 D(5,1,2,6) 102.6577 -DE/DX = -0.0003 ! - ! D6 D(5,1,2,7) -144.7339 -DE/DX = -0.0003 ! - ! D7 D(2,1,5,11) -178.6419 -DE/DX = 0.0002 ! - ! D8 D(4,1,5,11) 0.188 -DE/DX = -0.0002 ! - ! D9 D(1,2,3,8) 61.2037 -DE/DX = 0.0001 ! - ! D10 D(1,2,3,9) -178.8817 -DE/DX = 0.0001 ! - ! D11 D(1,2,3,10) -59.3754 -DE/DX = 0.0001 ! - ! D12 D(6,2,3,8) -59.1372 -DE/DX = -0.0001 ! - ! D13 D(6,2,3,9) 60.7774 -DE/DX = -0.0001 ! - ! D14 D(6,2,3,10) -179.7163 -DE/DX = -0.0001 ! - ! D15 D(7,2,3,8) -176.8216 -DE/DX = -0.0001 ! - ! D16 D(7,2,3,9) -56.9071 -DE/DX = -0.0001 ! - ! D17 D(7,2,3,10) 62.5992 -DE/DX = -0.0001 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02343594 RMS(Int)= 0.02011751 - Iteration 2 RMS(Cart)= 0.00054545 RMS(Int)= 0.02011348 - Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.02011348 - Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.02011348 - Iteration 1 RMS(Cart)= 0.01335315 RMS(Int)= 0.01148914 - Iteration 2 RMS(Cart)= 0.00762528 RMS(Int)= 0.01281650 - Iteration 3 RMS(Cart)= 0.00435574 RMS(Int)= 0.01455146 - Iteration 4 RMS(Cart)= 0.00248866 RMS(Int)= 0.01575980 - Iteration 5 RMS(Cart)= 0.00142211 RMS(Int)= 0.01650469 - Iteration 6 RMS(Cart)= 0.00081271 RMS(Int)= 0.01694560 - Iteration 7 RMS(Cart)= 0.00046448 RMS(Int)= 0.01720215 - Iteration 8 RMS(Cart)= 0.00026546 RMS(Int)= 0.01735019 - Iteration 9 RMS(Cart)= 0.00015172 RMS(Int)= 0.01743525 - Iteration 10 RMS(Cart)= 0.00008672 RMS(Int)= 0.01748401 - Iteration 11 RMS(Cart)= 0.00004956 RMS(Int)= 0.01751193 - Iteration 12 RMS(Cart)= 0.00002833 RMS(Int)= 0.01752790 - Iteration 13 RMS(Cart)= 0.00001619 RMS(Int)= 0.01753703 - Iteration 14 RMS(Cart)= 0.00000925 RMS(Int)= 0.01754226 - Iteration 15 RMS(Cart)= 0.00000529 RMS(Int)= 0.01754524 - Iteration 16 RMS(Cart)= 0.00000302 RMS(Int)= 0.01754695 - Iteration 17 RMS(Cart)= 0.00000173 RMS(Int)= 0.01754792 - Iteration 18 RMS(Cart)= 0.00000099 RMS(Int)= 0.01754848 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.026659 0.266868 0.590895 - 2 6 0 -1.478584 0.393545 0.593345 - 3 6 0 -2.112853 0.841833 -0.721263 - 4 8 0 0.690727 0.177599 1.572578 - 5 8 0 0.570426 0.362692 -0.619822 - 6 1 0 -1.863125 -0.602789 0.797387 - 7 1 0 -1.727950 0.997181 1.457474 - 8 1 0 -1.881717 0.155957 -1.526299 - 9 1 0 -3.190896 0.886010 -0.610911 - 10 1 0 -1.765621 1.826962 -1.012484 - 11 1 0 1.515434 0.295842 -0.520901 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.510567 0.000000 - 3 C 2.574851 1.526910 0.000000 - 4 O 1.188552 2.389862 3.682795 0.000000 - 5 O 1.330677 2.381421 2.727609 2.203486 0.000000 - 6 H 2.090509 1.087283 2.110828 2.780663 2.977046 - 7 H 2.088772 1.083180 2.217923 2.556357 3.162319 - 8 H 2.852492 2.170681 1.082558 4.027527 2.622488 - 9 H 3.490034 2.150527 1.084577 4.509598 3.797563 - 10 H 2.866529 2.171581 1.084371 3.928943 2.784849 - 11 H 1.858328 3.196129 3.674605 2.253171 0.952521 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.736057 0.000000 - 8 H 2.444495 3.103902 0.000000 - 9 H 2.441885 2.535900 1.756378 0.000000 - 10 H 3.031309 2.605888 1.752068 1.754441 0.000000 - 11 H 3.736319 3.863338 3.545565 4.744044 3.653944 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.655173 -0.103368 0.037810 - 2 6 0 0.702961 -0.762245 0.094064 - 3 6 0 1.902625 0.164815 -0.087103 - 4 8 0 -1.678728 -0.693600 -0.091111 - 5 8 0 -0.606355 1.226381 0.046873 - 6 1 0 0.789212 -1.187029 1.091212 - 7 1 0 0.658511 -1.601202 -0.589643 - 8 1 0 1.924183 0.936918 0.671398 - 9 1 0 2.821163 -0.407518 -0.016191 - 10 1 0 1.884780 0.650212 -1.056603 - 11 1 0 -1.499666 1.551151 -0.014901 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0035138 3.9745631 2.9613683 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.1949432997 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.47D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999952 -0.008404 -0.001033 0.004936 Ang= -1.12 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522916. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.842388584 A.U. after 12 cycles - NFock= 12 Conv=0.71D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after -0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.001625901 0.017737653 0.000673112 - 2 6 -0.000683740 -0.017034777 -0.004882097 - 3 6 0.000131556 0.009367481 0.002507669 - 4 8 -0.000593313 -0.006179662 -0.000059301 - 5 8 0.000200174 -0.005602671 -0.000241642 - 6 1 0.001641967 -0.000604829 0.005542780 - 7 1 -0.002156687 0.002769131 -0.003640832 - 8 1 0.000518726 -0.000358654 0.001072152 - 9 1 -0.000033911 -0.000101579 0.000070370 - 10 1 -0.000650554 -0.000063394 -0.001083337 - 11 1 -0.000000119 0.000071300 0.000041127 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.017737653 RMS 0.005101471 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.007284646 RMS 0.002344651 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 36 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00293 0.02129 0.02313 0.04437 0.05396 - Eigenvalues --- 0.06075 0.06236 0.10164 0.11807 0.15260 - Eigenvalues --- 0.17427 0.17755 0.18640 0.24116 0.25817 - Eigenvalues --- 0.29962 0.34591 0.38307 0.40346 0.42212 - Eigenvalues --- 0.42533 0.44880 0.46295 0.53490 0.56671 - Eigenvalues --- 1.084531000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.58157068D-03 EMin= 2.93067497D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03797204 RMS(Int)= 0.00152452 - Iteration 2 RMS(Cart)= 0.00177640 RMS(Int)= 0.00050668 - Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00050667 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050667 - Iteration 1 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000557 - Iteration 2 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000621 - Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000705 - Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000764 - Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000800 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85456 0.00072 0.00000 0.00157 0.00157 2.85612 - R2 2.24604 0.00008 0.00000 0.00002 0.00002 2.24606 - R3 2.51461 -0.00013 0.00000 -0.00200 -0.00200 2.51261 - R4 2.88544 0.00040 0.00000 -0.00179 -0.00179 2.88365 - R5 2.05467 0.00101 0.00000 -0.00072 -0.00072 2.05394 - R6 2.04691 -0.00086 0.00000 0.00108 0.00108 2.04799 - R7 2.04574 -0.00046 0.00000 0.00047 0.00047 2.04621 - R8 2.04955 0.00004 0.00000 -0.00003 -0.00003 2.04953 - R9 2.04916 0.00003 0.00000 -0.00094 -0.00094 2.04822 - R10 1.80000 -0.00000 0.00000 0.00004 0.00004 1.80004 - A1 2.16725 -0.00090 0.00000 -0.00381 -0.00494 2.16231 - A2 1.98519 0.00162 0.00000 0.00692 0.00579 1.99098 - A3 2.12773 -0.00026 0.00000 0.00329 0.00216 2.12989 - A4 2.02323 0.00122 0.00000 0.00926 0.00826 2.03149 - A5 1.85030 -0.00261 0.00000 -0.00410 -0.00545 1.84486 - A6 1.85192 0.00234 0.00000 0.00223 0.00148 1.85340 - A7 1.85844 0.00599 0.00000 0.06567 0.06572 1.92416 - A8 2.01264 -0.00643 0.00000 -0.06210 -0.06176 1.95088 - A9 1.85411 -0.00047 0.00000 -0.00806 -0.00698 1.84712 - A10 1.94501 -0.00207 0.00000 -0.00082 -0.00082 1.94419 - A11 1.91479 -0.00015 0.00000 -0.00020 -0.00020 1.91459 - A12 1.94435 0.00224 0.00000 0.00148 0.00148 1.94583 - A13 1.88988 0.00067 0.00000 -0.00085 -0.00085 1.88903 - A14 1.88336 -0.00009 0.00000 -0.00103 -0.00103 1.88233 - A15 1.88453 -0.00059 0.00000 0.00143 0.00143 1.88595 - A16 1.88165 -0.00006 0.00000 -0.00003 -0.00003 1.88162 - D1 2.88480 -0.00117 0.00000 0.08708 0.08702 2.97182 - D2 -1.34093 0.00522 0.00000 0.17201 0.17179 -1.16914 - D3 0.62571 0.00457 0.00000 0.16211 0.16223 0.78793 - D4 -0.17454 -0.00728 0.00000 0.00000 0.00001 -0.17453 - D5 1.88291 -0.00089 0.00000 0.08492 0.08479 1.96770 - D6 -2.43363 -0.00154 0.00000 0.07502 0.07522 -2.35842 - D7 3.11492 0.00289 0.00000 0.03788 0.03805 -3.13022 - D8 0.05349 -0.00302 0.00000 -0.04660 -0.04677 0.00672 - D9 1.03568 0.00123 0.00000 0.02419 0.02435 1.06003 - D10 3.12855 0.00064 0.00000 0.02247 0.02263 -3.13200 - D11 -1.06887 0.00122 0.00000 0.02505 0.02522 -1.04365 - D12 -1.01727 -0.00042 0.00000 -0.02230 -0.02299 -1.04026 - D13 1.07560 -0.00100 0.00000 -0.02402 -0.02472 1.05089 - D14 -3.12182 -0.00043 0.00000 -0.02143 -0.02213 3.13924 - D15 -3.06879 -0.00022 0.00000 -0.02135 -0.02082 -3.08961 - D16 -0.97592 -0.00080 0.00000 -0.02307 -0.02254 -0.99846 - D17 1.10985 -0.00023 0.00000 -0.02049 -0.01995 1.08989 - Item Value Threshold Converged? - Maximum Force 0.004714 0.000450 NO - RMS Force 0.001637 0.000300 NO - Maximum Displacement 0.146430 0.001800 NO - RMS Displacement 0.037762 0.001200 NO - Predicted change in Energy=-1.411893D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.030954 0.278427 0.587444 - 2 6 0 -1.476823 0.382822 0.582075 - 3 6 0 -2.120608 0.838957 -0.724080 - 4 8 0 0.679469 0.100112 1.567399 - 5 8 0 0.587229 0.398332 -0.614246 - 6 1 0 -1.840983 -0.603824 0.856431 - 7 1 0 -1.737582 1.034412 1.407876 - 8 1 0 -1.898560 0.155171 -1.533772 - 9 1 0 -3.197564 0.884804 -0.604335 - 10 1 0 -1.772789 1.823233 -1.015625 - 11 1 0 1.529756 0.309255 -0.509167 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.511396 0.000000 - 3 C 2.581377 1.525962 0.000000 - 4 O 1.188562 2.387548 3.692858 0.000000 - 5 O 1.329616 2.385736 2.745650 2.203865 0.000000 - 6 H 2.086832 1.086901 2.158199 2.711767 3.010552 - 7 H 2.091014 1.083749 2.174891 2.596247 3.146160 - 8 H 2.870152 2.169445 1.082806 4.033178 2.661541 - 9 H 3.494476 2.149536 1.084562 4.512600 3.815942 - 10 H 2.865266 2.171411 1.083871 3.956606 2.785881 - 11 H 1.857395 3.199334 3.694852 2.253632 0.952540 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.731646 0.000000 - 8 H 2.508477 3.074455 0.000000 - 9 H 2.488004 2.490567 1.756026 0.000000 - 10 H 3.065917 2.548889 1.751207 1.754933 0.000000 - 11 H 3.749727 3.856994 3.581467 4.763178 3.668165 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.654535 -0.100543 0.007740 - 2 6 0 0.705395 -0.756147 0.079083 - 3 6 0 1.911942 0.167225 -0.063003 - 4 8 0 -1.677193 -0.701863 -0.064834 - 5 8 0 -0.618382 1.228221 0.038701 - 6 1 0 0.734892 -1.268874 1.036995 - 7 1 0 0.704898 -1.535788 -0.673694 - 8 1 0 1.934194 0.911823 0.722839 - 9 1 0 2.825828 -0.413988 -0.005751 - 10 1 0 1.903802 0.687692 -1.013700 - 11 1 0 -1.515825 1.545065 -0.000539 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0155971 3.9563842 2.9456779 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0474428787 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.54D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 -0.000000 - Rot= 0.999981 -0.005746 0.001441 -0.001413 Ang= -0.70 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522915. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843789610 A.U. after 12 cycles - NFock= 12 Conv=0.92D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000010875 0.002279898 0.000282544 - 2 6 0.000091272 -0.002739540 -0.000417496 - 3 6 0.000166763 0.001037345 0.000241845 - 4 8 -0.000009202 -0.000529232 0.000000822 - 5 8 -0.000095965 -0.000777470 -0.000175544 - 6 1 0.000027760 0.000277358 0.000353454 - 7 1 -0.000107927 0.000448107 -0.000274721 - 8 1 -0.000000895 -0.000003502 0.000012138 - 9 1 -0.000030165 -0.000019309 -0.000011003 - 10 1 -0.000045123 0.000006138 -0.000021245 - 11 1 0.000014355 0.000020207 0.000009206 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002739540 RMS 0.000686404 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000955885 RMS 0.000260063 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 36 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.40D-03 DEPred=-1.41D-03 R= 9.92D-01 - TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 2.7941D+00 9.1467D-01 - Trust test= 9.92D-01 RLast= 3.05D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00293 0.02133 0.02320 0.04471 0.05385 - Eigenvalues --- 0.06081 0.06232 0.10179 0.11748 0.15258 - Eigenvalues --- 0.17442 0.17758 0.18590 0.24193 0.25826 - Eigenvalues --- 0.29970 0.34593 0.38332 0.40353 0.42216 - Eigenvalues --- 0.42550 0.44885 0.46322 0.53497 0.56670 - Eigenvalues --- 1.084561000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-4.94893627D-06 EMin= 2.93229804D-03 - Quartic linear search produced a step of 0.09610. - Iteration 1 RMS(Cart)= 0.00421617 RMS(Int)= 0.00005763 - Iteration 2 RMS(Cart)= 0.00002202 RMS(Int)= 0.00005461 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005461 - Iteration 1 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000123 - Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000138 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85612 -0.00017 0.00015 -0.00057 -0.00042 2.85571 - R2 2.24606 0.00008 0.00000 0.00002 0.00002 2.24608 - R3 2.51261 0.00005 -0.00019 0.00023 0.00003 2.51264 - R4 2.88365 0.00008 -0.00017 0.00049 0.00031 2.88396 - R5 2.05394 -0.00017 -0.00007 -0.00097 -0.00104 2.05291 - R6 2.04799 0.00009 0.00010 0.00053 0.00063 2.04862 - R7 2.04621 -0.00001 0.00005 0.00009 0.00013 2.04634 - R8 2.04953 0.00003 -0.00000 0.00003 0.00003 2.04956 - R9 2.04822 -0.00000 -0.00009 -0.00003 -0.00012 2.04809 - R10 1.80004 0.00001 0.00000 0.00001 0.00002 1.80006 - A1 2.16231 0.00002 -0.00047 0.00046 -0.00013 2.16218 - A2 1.99098 -0.00007 0.00056 -0.00053 -0.00009 1.99089 - A3 2.12989 0.00005 0.00021 0.00007 0.00016 2.13005 - A4 2.03149 -0.00018 0.00079 -0.00148 -0.00080 2.03068 - A5 1.84486 0.00005 -0.00052 0.00341 0.00275 1.84761 - A6 1.85340 0.00020 0.00014 -0.00132 -0.00128 1.85212 - A7 1.92416 0.00058 0.00632 0.00012 0.00644 1.93060 - A8 1.95088 -0.00061 -0.00594 -0.00137 -0.00728 1.94360 - A9 1.84712 -0.00000 -0.00067 0.00107 0.00052 1.84765 - A10 1.94419 -0.00003 -0.00008 0.00119 0.00111 1.94530 - A11 1.91459 -0.00000 -0.00002 0.00010 0.00009 1.91467 - A12 1.94583 0.00007 0.00014 -0.00098 -0.00084 1.94499 - A13 1.88903 -0.00001 -0.00008 -0.00026 -0.00034 1.88868 - A14 1.88233 -0.00001 -0.00010 0.00001 -0.00009 1.88224 - A15 1.88595 -0.00003 0.00014 -0.00008 0.00006 1.88601 - A16 1.88162 -0.00001 -0.00000 0.00004 0.00004 1.88166 - D1 2.97182 -0.00027 0.00836 -0.00117 0.00719 2.97900 - D2 -1.16914 0.00040 0.01651 0.00065 0.01714 -1.15200 - D3 0.78793 0.00050 0.01559 0.00276 0.01836 0.80629 - D4 -0.17453 -0.00096 0.00000 0.00000 0.00000 -0.17453 - D5 1.96770 -0.00029 0.00815 0.00182 0.00995 1.97765 - D6 -2.35842 -0.00019 0.00723 0.00393 0.01117 -2.34724 - D7 -3.13022 0.00032 0.00366 -0.00158 0.00209 -3.12813 - D8 0.00672 -0.00036 -0.00449 -0.00044 -0.00495 0.00177 - D9 1.06003 0.00026 0.00234 -0.00128 0.00107 1.06111 - D10 -3.13200 0.00023 0.00218 -0.00079 0.00140 -3.13060 - D11 -1.04365 0.00024 0.00242 -0.00144 0.00100 -1.04265 - D12 -1.04026 -0.00013 -0.00221 -0.00485 -0.00713 -1.04739 - D13 1.05089 -0.00016 -0.00238 -0.00435 -0.00680 1.04409 - D14 3.13924 -0.00015 -0.00213 -0.00500 -0.00720 3.13204 - D15 -3.08961 -0.00012 -0.00200 -0.00540 -0.00734 -3.09695 - D16 -0.99846 -0.00014 -0.00217 -0.00490 -0.00701 -1.00547 - D17 1.08989 -0.00013 -0.00192 -0.00555 -0.00741 1.08248 - Item Value Threshold Converged? - Maximum Force 0.000438 0.000450 YES - RMS Force 0.000136 0.000300 YES - Maximum Displacement 0.014355 0.001800 NO - RMS Displacement 0.004217 0.001200 NO - Predicted change in Energy=-1.322633D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.030808 0.278637 0.587345 - 2 6 0 -1.476931 0.380348 0.581874 - 3 6 0 -2.120239 0.837852 -0.724231 - 4 8 0 0.678860 0.092683 1.566198 - 5 8 0 0.586999 0.401730 -0.614082 - 6 1 0 -1.841869 -0.603200 0.864028 - 7 1 0 -1.737098 1.039511 1.402273 - 8 1 0 -1.897880 0.155905 -1.535482 - 9 1 0 -3.197299 0.883229 -0.605095 - 10 1 0 -1.772391 1.822726 -1.013466 - 11 1 0 1.529540 0.312278 -0.509362 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.511175 0.000000 - 3 C 2.580689 1.526128 0.000000 - 4 O 1.188572 2.387275 3.692736 0.000000 - 5 O 1.329634 2.385492 2.744353 2.203989 0.000000 - 6 H 2.088327 1.086351 2.162565 2.707651 3.015641 - 7 H 2.090103 1.084084 2.170135 2.600041 3.142273 - 8 H 2.870765 2.170431 1.082877 4.032866 2.661584 - 9 H 3.494011 2.149756 1.084578 4.512658 3.814817 - 10 H 2.863273 2.170912 1.083805 3.956810 2.783066 - 11 H 1.857444 3.199108 3.693682 2.253847 0.952550 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.731816 0.000000 - 8 H 2.517345 3.071973 0.000000 - 9 H 2.490980 2.487194 1.755879 0.000000 - 10 H 3.068375 2.539777 1.751154 1.754932 0.000000 - 11 H 3.753758 3.854107 3.581142 4.762159 3.665831 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.654369 -0.100402 0.005467 - 2 6 0 0.704875 -0.756768 0.078202 - 3 6 0 1.911556 0.167170 -0.060808 - 4 8 0 -1.677604 -0.701296 -0.062513 - 5 8 0 -0.617404 1.228314 0.038231 - 6 1 0 0.731371 -1.279972 1.029892 - 7 1 0 0.707992 -1.527707 -0.683953 - 8 1 0 1.934006 0.910575 0.726255 - 9 1 0 2.825525 -0.414018 -0.004332 - 10 1 0 1.903468 0.689187 -1.010580 - 11 1 0 -1.514670 1.545790 -0.000189 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0167121 3.9578364 2.9461469 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0573242111 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.55D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 0.000000 - Rot= 1.000000 -0.000649 0.000068 0.000152 Ang= -0.08 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522930. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843802982 A.U. after 10 cycles - NFock= 10 Conv=0.89D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000015156 0.000567115 0.000098899 - 2 6 0.000001771 -0.000573645 -0.000198852 - 3 6 0.000043314 0.000280088 0.000052784 - 4 8 0.000053657 0.000005176 0.000029289 - 5 8 -0.000009943 -0.000327073 -0.000058183 - 6 1 -0.000020956 0.000021028 0.000016053 - 7 1 -0.000013700 0.000006647 0.000018165 - 8 1 -0.000009283 0.000004557 0.000018740 - 9 1 -0.000026118 0.000003520 0.000006559 - 10 1 -0.000007814 0.000011152 0.000008724 - 11 1 0.000004229 0.000001434 0.000007823 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000573645 RMS 0.000165220 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000332649 RMS 0.000078992 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 36 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.34D-05 DEPred=-1.32D-05 R= 1.01D+00 - TightC=F SS= 1.41D+00 RLast= 3.68D-02 DXNew= 2.7941D+00 1.1041D-01 - Trust test= 1.01D+00 RLast= 3.68D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00293 0.02100 0.02328 0.04483 0.05388 - Eigenvalues --- 0.06076 0.06234 0.10168 0.11758 0.15258 - Eigenvalues --- 0.17447 0.17749 0.18602 0.24191 0.25851 - Eigenvalues --- 0.29964 0.34595 0.38319 0.40359 0.42219 - Eigenvalues --- 0.42559 0.44890 0.46363 0.53497 0.56670 - Eigenvalues --- 1.084391000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-5.62596237D-08. - DidBck=F Rises=F RFO-DIIS coefs: 1.01499 -0.01499 - Iteration 1 RMS(Cart)= 0.00017832 RMS(Int)= 0.00000012 - Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000012 - Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000038 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85571 0.00002 -0.00001 0.00001 0.00001 2.85571 - R2 2.24608 0.00005 0.00000 0.00004 0.00004 2.24612 - R3 2.51264 0.00001 0.00000 0.00003 0.00003 2.51267 - R4 2.88396 0.00002 0.00000 0.00003 0.00004 2.88400 - R5 2.05291 -0.00001 -0.00002 -0.00001 -0.00002 2.05288 - R6 2.04862 0.00002 0.00001 0.00006 0.00007 2.04869 - R7 2.04634 -0.00002 0.00000 -0.00003 -0.00003 2.04631 - R8 2.04956 0.00003 0.00000 0.00005 0.00005 2.04961 - R9 2.04809 0.00001 -0.00000 0.00001 0.00001 2.04810 - R10 1.80006 0.00000 0.00000 0.00001 0.00001 1.80007 - A1 2.16218 0.00003 -0.00000 0.00009 0.00009 2.16226 - A2 1.99089 0.00001 -0.00000 0.00002 0.00001 1.99091 - A3 2.13005 -0.00004 0.00000 -0.00010 -0.00010 2.12995 - A4 2.03068 0.00003 -0.00001 0.00013 0.00012 2.03081 - A5 1.84761 0.00000 0.00004 0.00020 0.00024 1.84784 - A6 1.85212 -0.00000 -0.00002 -0.00005 -0.00007 1.85205 - A7 1.93060 0.00012 0.00010 -0.00004 0.00005 1.93065 - A8 1.94360 -0.00014 -0.00011 -0.00004 -0.00015 1.94344 - A9 1.84765 -0.00001 0.00001 -0.00022 -0.00021 1.84744 - A10 1.94530 -0.00000 0.00002 0.00001 0.00003 1.94533 - A11 1.91467 -0.00001 0.00000 -0.00010 -0.00010 1.91458 - A12 1.94499 -0.00000 -0.00001 0.00000 -0.00001 1.94498 - A13 1.88868 0.00000 -0.00001 0.00001 0.00000 1.88868 - A14 1.88224 0.00001 -0.00000 0.00012 0.00011 1.88236 - A15 1.88601 -0.00000 0.00000 -0.00004 -0.00004 1.88597 - A16 1.88166 -0.00001 0.00000 -0.00009 -0.00009 1.88157 - D1 2.97900 -0.00015 0.00011 -0.00037 -0.00026 2.97875 - D2 -1.15200 0.00002 0.00026 -0.00018 0.00008 -1.15193 - D3 0.80629 0.00001 0.00028 -0.00036 -0.00009 0.80620 - D4 -0.17453 -0.00033 0.00000 0.00000 -0.00000 -0.17453 - D5 1.97765 -0.00016 0.00015 0.00018 0.00033 1.97798 - D6 -2.34724 -0.00017 0.00017 0.00000 0.00017 -2.34707 - D7 -3.12813 0.00009 0.00003 -0.00033 -0.00030 -3.12842 - D8 0.00177 -0.00009 -0.00007 0.00003 -0.00004 0.00173 - D9 1.06111 0.00007 0.00002 -0.00004 -0.00002 1.06108 - D10 -3.13060 0.00007 0.00002 -0.00008 -0.00006 -3.13066 - D11 -1.04265 0.00006 0.00002 -0.00020 -0.00018 -1.04283 - D12 -1.04739 -0.00004 -0.00011 -0.00036 -0.00047 -1.04786 - D13 1.04409 -0.00004 -0.00010 -0.00041 -0.00051 1.04358 - D14 3.13204 -0.00005 -0.00011 -0.00052 -0.00063 3.13141 - D15 -3.09695 -0.00002 -0.00011 -0.00003 -0.00014 -3.09710 - D16 -1.00547 -0.00002 -0.00011 -0.00008 -0.00019 -1.00566 - D17 1.08248 -0.00003 -0.00011 -0.00019 -0.00031 1.08217 - Item Value Threshold Converged? - Maximum Force 0.000053 0.000450 YES - RMS Force 0.000016 0.000300 YES - Maximum Displacement 0.000447 0.001800 YES - RMS Displacement 0.000178 0.001200 YES - Predicted change in Energy=-2.924102D-08 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5112 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1886 -DE/DX = 0.0001 ! - ! R3 R(1,5) 1.3296 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5261 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0864 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0841 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.0829 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0846 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0838 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9526 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 123.8837 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 114.0698 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 122.0428 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 116.3496 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 105.8601 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 106.1186 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 110.6151 -DE/DX = 0.0001 ! - ! A8 A(3,2,7) 111.3598 -DE/DX = -0.0001 ! - ! A9 A(6,2,7) 105.8623 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.4574 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 109.7028 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.4396 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.2135 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 107.8446 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.0605 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 107.8111 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 170.6843 -DE/DX = -0.0001 ! - ! D2 D(4,1,2,6) -66.0049 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) 46.197 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) -9.9998 -DE/DX = -0.0003 ! - ! D5 D(5,1,2,6) 113.3109 -DE/DX = -0.0002 ! - ! D6 D(5,1,2,7) -134.4871 -DE/DX = -0.0002 ! - ! D7 D(2,1,5,11) -179.2284 -DE/DX = 0.0001 ! - ! D8 D(4,1,5,11) 0.1016 -DE/DX = -0.0001 ! - ! D9 D(1,2,3,8) 60.7968 -DE/DX = 0.0001 ! - ! D10 D(1,2,3,9) -179.3701 -DE/DX = 0.0001 ! - ! D11 D(1,2,3,10) -59.7394 -DE/DX = 0.0001 ! - ! D12 D(6,2,3,8) -60.0112 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 59.8218 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 179.4525 -DE/DX = -0.0001 ! - ! D15 D(7,2,3,8) -177.4423 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -57.6092 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 62.0215 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Iteration 1 RMS(Cart)= 0.02299788 RMS(Int)= 0.02012332 - Iteration 2 RMS(Cart)= 0.00054415 RMS(Int)= 0.02011937 - Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.02011937 - Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.02011937 - Iteration 1 RMS(Cart)= 0.01312661 RMS(Int)= 0.01149903 - Iteration 2 RMS(Cart)= 0.00750431 RMS(Int)= 0.01282805 - Iteration 3 RMS(Cart)= 0.00429032 RMS(Int)= 0.01456526 - Iteration 4 RMS(Cart)= 0.00245300 RMS(Int)= 0.01577569 - Iteration 5 RMS(Cart)= 0.00140258 RMS(Int)= 0.01652221 - Iteration 6 RMS(Cart)= 0.00080199 RMS(Int)= 0.01696431 - Iteration 7 RMS(Cart)= 0.00045859 RMS(Int)= 0.01722167 - Iteration 8 RMS(Cart)= 0.00026223 RMS(Int)= 0.01737025 - Iteration 9 RMS(Cart)= 0.00014995 RMS(Int)= 0.01745566 - Iteration 10 RMS(Cart)= 0.00008574 RMS(Int)= 0.01750464 - Iteration 11 RMS(Cart)= 0.00004903 RMS(Int)= 0.01753270 - Iteration 12 RMS(Cart)= 0.00002804 RMS(Int)= 0.01754876 - Iteration 13 RMS(Cart)= 0.00001603 RMS(Int)= 0.01755795 - Iteration 14 RMS(Cart)= 0.00000917 RMS(Int)= 0.01756321 - Iteration 15 RMS(Cart)= 0.00000524 RMS(Int)= 0.01756621 - Iteration 16 RMS(Cart)= 0.00000300 RMS(Int)= 0.01756793 - Iteration 17 RMS(Cart)= 0.00000171 RMS(Int)= 0.01756891 - Iteration 18 RMS(Cart)= 0.00000098 RMS(Int)= 0.01756948 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.025812 0.237301 0.580942 - 2 6 0 -1.475769 0.408290 0.592587 - 3 6 0 -2.118206 0.822107 -0.728530 - 4 8 0 0.674586 0.006609 1.549868 - 5 8 0 0.587726 0.475774 -0.600825 - 6 1 0 -1.885734 -0.563880 0.851783 - 7 1 0 -1.694771 1.057344 1.432991 - 8 1 0 -1.912803 0.102658 -1.511484 - 9 1 0 -3.193615 0.891985 -0.605911 - 10 1 0 -1.754457 1.787614 -1.060713 - 11 1 0 1.529731 0.375899 -0.500708 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.511330 0.000000 - 3 C 2.579443 1.526211 0.000000 - 4 O 1.188674 2.387836 3.695378 0.000000 - 5 O 1.330110 2.384701 2.730993 2.202985 0.000000 - 6 H 2.090276 1.086448 2.114803 2.714409 3.051058 - 7 H 2.087789 1.084211 2.215131 2.594525 3.111981 - 8 H 2.855627 2.170604 1.082965 4.009450 2.687222 - 9 H 3.493128 2.149733 1.084631 4.516000 3.804182 - 10 H 2.875388 2.171083 1.083911 3.985896 2.723645 - 11 H 1.857673 3.198339 3.682179 2.252223 0.952560 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.732813 0.000000 - 8 H 2.455613 3.103046 0.000000 - 9 H 2.440281 2.535941 1.756012 0.000000 - 10 H 3.033876 2.599118 1.751384 1.755042 0.000000 - 11 H 3.791809 3.821121 3.598245 4.752621 3.618347 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.655305 -0.100566 0.031173 - 2 6 0 0.701704 -0.765679 0.014764 - 3 6 0 1.909674 0.166256 -0.025506 - 4 8 0 -1.684620 -0.692151 -0.027837 - 5 8 0 -0.606077 1.228427 0.007797 - 6 1 0 0.769589 -1.330174 0.940564 - 7 1 0 0.662691 -1.501657 -0.780426 - 8 1 0 1.922953 0.834718 0.826430 - 9 1 0 2.823055 -0.418529 -0.011881 - 10 1 0 1.912397 0.772785 -0.923827 - 11 1 0 -1.501545 1.552572 -0.013132 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0540498 3.9656399 2.9463516 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.1234583154 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.50D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= -0.000000 0.000000 0.000000 - Rot= 0.999973 -0.006990 -0.000771 0.002021 Ang= -0.84 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522901. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.842330583 A.U. after 12 cycles - NFock= 12 Conv=0.69D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.002045538 0.016841076 0.003014645 - 2 6 -0.001339060 -0.016863477 -0.004729777 - 3 6 0.000552747 0.009280112 0.002117185 - 4 8 -0.000745246 -0.006080621 -0.000841031 - 5 8 -0.000263407 -0.005096811 -0.001116780 - 6 1 0.001845611 -0.000369303 0.005413430 - 7 1 -0.001946285 0.002795147 -0.003856044 - 8 1 0.000568365 -0.000448091 0.001011483 - 9 1 -0.000020460 -0.000111758 -0.000009591 - 10 1 -0.000691903 -0.000043575 -0.001044855 - 11 1 -0.000005899 0.000097301 0.000041336 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.016863477 RMS 0.004997986 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.006893179 RMS 0.002260224 - Search for a local minimum. - Step number 1 out of a maximum of 53 on scan point 37 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- RFO/linear search - Second derivative matrix not updated -- first step. - ITU= 0 - Eigenvalues --- 0.00293 0.02103 0.02325 0.04486 0.05400 - Eigenvalues --- 0.06074 0.06233 0.10173 0.11761 0.15262 - Eigenvalues --- 0.17437 0.17736 0.18627 0.24154 0.25832 - Eigenvalues --- 0.29949 0.34591 0.38313 0.40353 0.42217 - Eigenvalues --- 0.42547 0.44883 0.46337 0.53488 0.56670 - Eigenvalues --- 1.084361000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-2.54526644D-03 EMin= 2.92552257D-03 - Linear search not attempted -- first point. - Iteration 1 RMS(Cart)= 0.03709899 RMS(Int)= 0.00146293 - Iteration 2 RMS(Cart)= 0.00170497 RMS(Int)= 0.00050310 - Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00050310 - Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050310 - Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000056 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85600 0.00036 0.00000 0.00080 0.00080 2.85680 - R2 2.24627 0.00009 0.00000 0.00022 0.00022 2.24649 - R3 2.51354 -0.00005 0.00000 -0.00105 -0.00105 2.51250 - R4 2.88412 0.00039 0.00000 -0.00073 -0.00073 2.88339 - R5 2.05309 0.00093 0.00000 -0.00154 -0.00154 2.05155 - R6 2.04886 -0.00092 0.00000 0.00173 0.00173 2.05060 - R7 2.04651 -0.00033 0.00000 0.00036 0.00036 2.04687 - R8 2.04965 0.00001 0.00000 0.00024 0.00024 2.04990 - R9 2.04830 0.00005 0.00000 -0.00074 -0.00074 2.04756 - R10 1.80008 -0.00001 0.00000 0.00001 0.00001 1.80009 - A1 2.16271 -0.00050 0.00000 -0.00072 -0.00172 2.16099 - A2 1.98919 0.00087 0.00000 0.00453 0.00353 1.99272 - A3 2.12756 0.00010 0.00000 0.00287 0.00187 2.12943 - A4 2.02888 0.00078 0.00000 0.00664 0.00556 2.03444 - A5 1.84992 -0.00258 0.00000 -0.00236 -0.00367 1.84625 - A6 1.84875 0.00244 0.00000 0.00259 0.00167 1.85043 - A7 1.86533 0.00596 0.00000 0.06650 0.06657 1.93191 - A8 2.00824 -0.00617 0.00000 -0.06404 -0.06373 1.94451 - A9 1.84890 -0.00039 0.00000 -0.00622 -0.00507 1.84383 - A10 1.94535 -0.00215 0.00000 -0.00090 -0.00090 1.94445 - A11 1.91449 -0.00004 0.00000 -0.00028 -0.00028 1.91421 - A12 1.94501 0.00222 0.00000 0.00104 0.00104 1.94605 - A13 1.88871 0.00064 0.00000 -0.00101 -0.00101 1.88770 - A14 1.88236 -0.00004 0.00000 0.00029 0.00029 1.88264 - A15 1.88598 -0.00064 0.00000 0.00087 0.00087 1.88685 - A16 1.88136 -0.00003 0.00000 -0.00044 -0.00044 1.88092 - D1 3.05035 -0.00104 0.00000 0.08191 0.08187 3.13222 - D2 -1.16366 0.00510 0.00000 0.16820 0.16801 -0.99564 - D3 0.79560 0.00460 0.00000 0.16132 0.16147 0.95707 - D4 -0.00000 -0.00689 0.00000 0.00000 0.00001 0.00000 - D5 2.06918 -0.00075 0.00000 0.08629 0.08615 2.15532 - D6 -2.25476 -0.00125 0.00000 0.07941 0.07961 -2.17515 - D7 3.10445 0.00275 0.00000 0.03333 0.03341 3.13786 - D8 0.05204 -0.00293 0.00000 -0.04652 -0.04659 0.00545 - D9 1.02827 0.00117 0.00000 0.02481 0.02490 1.05317 - D10 3.11970 0.00058 0.00000 0.02278 0.02288 -3.14060 - D11 -1.07568 0.00117 0.00000 0.02434 0.02444 -1.05124 - D12 -1.03247 -0.00032 0.00000 -0.02415 -0.02485 -1.05732 - D13 1.05896 -0.00092 0.00000 -0.02618 -0.02687 1.03209 - D14 -3.13642 -0.00032 0.00000 -0.02461 -0.02531 3.12145 - D15 -3.07965 -0.00030 0.00000 -0.02449 -0.02388 -3.10354 - D16 -0.98823 -0.00090 0.00000 -0.02651 -0.02590 -1.01413 - D17 1.09958 -0.00031 0.00000 -0.02495 -0.02434 1.07524 - Item Value Threshold Converged? - Maximum Force 0.004625 0.000450 NO - RMS Force 0.001609 0.000300 NO - Maximum Displacement 0.139787 0.001800 NO - RMS Displacement 0.036964 0.001200 NO - Predicted change in Energy=-1.391549D-03 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.028822 0.246655 0.580575 - 2 6 0 -1.475633 0.394993 0.584269 - 3 6 0 -2.122781 0.818442 -0.731039 - 4 8 0 0.665000 -0.067363 1.534457 - 5 8 0 0.599041 0.510075 -0.591252 - 6 1 0 -1.866014 -0.563273 0.912798 - 7 1 0 -1.705729 1.093716 1.381982 - 8 1 0 -1.924639 0.101154 -1.518100 - 9 1 0 -3.197456 0.891096 -0.602589 - 10 1 0 -1.757031 1.783523 -1.060978 - 11 1 0 1.538921 0.392681 -0.490122 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.511755 0.000000 - 3 C 2.583925 1.525825 0.000000 - 4 O 1.188790 2.387246 3.699844 0.000000 - 5 O 1.329556 2.387334 2.742799 2.203730 0.000000 - 6 H 2.087286 1.085635 2.162698 2.653002 3.080705 - 7 H 2.090080 1.085128 2.171304 2.644184 3.089701 - 8 H 2.870821 2.169769 1.083156 4.006586 2.719415 - 9 H 3.496292 2.149285 1.084760 4.517099 3.815586 - 10 H 2.871573 2.171183 1.083520 4.003536 2.719078 - 11 H 1.856910 3.200291 3.694236 2.252621 0.952567 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.729577 0.000000 - 8 H 2.520746 3.073039 0.000000 - 9 H 2.486831 2.490949 1.755629 0.000000 - 10 H 3.068407 2.538999 1.751405 1.755383 0.000000 - 11 H 3.804684 3.811034 3.624634 4.763858 3.622654 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.655425 -0.099430 0.003115 - 2 6 0 0.703913 -0.760945 0.001452 - 3 6 0 1.914658 0.167616 -0.002597 - 4 8 0 -1.682498 -0.698014 -0.003025 - 5 8 0 -0.614249 1.229486 0.000779 - 6 1 0 0.718946 -1.407028 0.873778 - 7 1 0 0.712125 -1.426351 -0.855677 - 8 1 0 1.926515 0.805649 0.872618 - 9 1 0 2.826074 -0.420618 -0.004476 - 10 1 0 1.923378 0.804982 -0.878784 - 11 1 0 -1.511935 1.548140 -0.001309 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0475491 3.9540383 2.9381625 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0180743390 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.52D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.999981 -0.006016 0.001258 -0.001067 Ang= -0.71 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Keep R1 and R2 ints in memory in canonical form, NReq=15522916. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843718343 A.U. after 11 cycles - NFock= 11 Conv=0.54D-08 -V/T= 2.0017 - = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000350169 0.002031611 0.000444575 - 2 6 -0.000011481 -0.002071640 0.000062404 - 3 6 0.000124988 0.000847621 0.000285001 - 4 8 -0.000360166 -0.000587705 -0.000321629 - 5 8 -0.000210064 -0.000543633 -0.000090454 - 6 1 -0.000038635 0.000127095 0.000232706 - 7 1 0.000023491 0.000395112 -0.000448229 - 8 1 0.000051783 -0.000028341 -0.000070124 - 9 1 0.000084064 -0.000067709 -0.000025281 - 10 1 -0.000029013 -0.000115541 -0.000024434 - 11 1 0.000014865 0.000013131 -0.000044537 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.002071640 RMS 0.000576099 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000659125 RMS 0.000229873 - Search for a local minimum. - Step number 2 out of a maximum of 53 on scan point 37 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Update second derivatives using D2CorX and points 1 2 - DE= -1.39D-03 DEPred=-1.39D-03 R= 9.97D-01 - TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 2.7941D+00 9.1096D-01 - Trust test= 9.97D-01 RLast= 3.04D-01 DXMaxT set to 1.66D+00 - ITU= 1 0 - Use linear search instead of GDIIS. - Eigenvalues --- 0.00293 0.02103 0.02320 0.04478 0.05397 - Eigenvalues --- 0.06082 0.06228 0.10177 0.11771 0.15261 - Eigenvalues --- 0.17454 0.17754 0.18589 0.24238 0.25833 - Eigenvalues --- 0.29962 0.34596 0.38316 0.40361 0.42224 - Eigenvalues --- 0.42563 0.44898 0.46383 0.53496 0.56670 - Eigenvalues --- 1.084431000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - RFO step: Lambda=-7.54431220D-06 EMin= 2.92800065D-03 - Quartic linear search produced a step of 0.10236. - Iteration 1 RMS(Cart)= 0.00465510 RMS(Int)= 0.00006154 - Iteration 2 RMS(Cart)= 0.00002634 RMS(Int)= 0.00005798 - Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005798 - Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000099 - Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000110 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85680 -0.00029 0.00008 -0.00065 -0.00057 2.85623 - R2 2.24649 -0.00030 0.00002 -0.00030 -0.00028 2.24621 - R3 2.51250 -0.00007 -0.00011 -0.00005 -0.00016 2.51234 - R4 2.88339 -0.00006 -0.00007 0.00027 0.00019 2.88358 - R5 2.05155 -0.00003 -0.00016 -0.00063 -0.00079 2.05076 - R6 2.05060 -0.00008 0.00018 0.00001 0.00019 2.05078 - R7 2.04687 0.00008 0.00004 0.00020 0.00024 2.04711 - R8 2.04990 -0.00009 0.00002 -0.00015 -0.00012 2.04978 - R9 2.04756 -0.00011 -0.00008 -0.00029 -0.00036 2.04719 - R10 1.80009 0.00001 0.00000 0.00002 0.00002 1.80011 - A1 2.16099 -0.00011 -0.00018 -0.00016 -0.00045 2.16054 - A2 1.99272 -0.00014 0.00036 -0.00043 -0.00019 1.99254 - A3 2.12943 0.00026 0.00019 0.00060 0.00067 2.13010 - A4 2.03444 -0.00040 0.00057 -0.00225 -0.00181 2.03263 - A5 1.84625 0.00018 -0.00038 0.00360 0.00308 1.84933 - A6 1.85043 0.00022 0.00017 -0.00143 -0.00138 1.84905 - A7 1.93191 0.00039 0.00681 -0.00125 0.00558 1.93748 - A8 1.94451 -0.00039 -0.00652 -0.00044 -0.00694 1.93756 - A9 1.84383 0.00005 -0.00052 0.00238 0.00199 1.84582 - A10 1.94445 -0.00002 -0.00009 0.00104 0.00095 1.94540 - A11 1.91421 -0.00000 -0.00003 0.00039 0.00037 1.91457 - A12 1.94605 0.00007 0.00011 -0.00092 -0.00081 1.94524 - A13 1.88770 -0.00000 -0.00010 -0.00032 -0.00042 1.88728 - A14 1.88264 -0.00005 0.00003 -0.00050 -0.00047 1.88217 - A15 1.88685 0.00001 0.00009 0.00028 0.00037 1.88723 - A16 1.88092 0.00009 -0.00004 0.00064 0.00059 1.88151 - D1 3.13222 -0.00001 0.00838 0.00124 0.00961 -3.14135 - D2 -0.99564 0.00037 0.01720 0.00094 0.01811 -0.97753 - D3 0.95707 0.00060 0.01653 0.00452 0.02107 0.97814 - D4 0.00000 -0.00066 0.00000 0.00000 0.00000 0.00000 - D5 2.15532 -0.00027 0.00882 -0.00030 0.00850 2.16382 - D6 -2.17515 -0.00005 0.00815 0.00329 0.01145 -2.16370 - D7 3.13786 0.00031 0.00342 0.00083 0.00426 -3.14107 - D8 0.00545 -0.00032 -0.00477 -0.00038 -0.00516 0.00029 - D9 1.05317 0.00018 0.00255 -0.00286 -0.00030 1.05287 - D10 -3.14060 0.00016 0.00234 -0.00233 0.00002 -3.14059 - D11 -1.05124 0.00021 0.00250 -0.00230 0.00020 -1.05103 - D12 -1.05732 -0.00008 -0.00254 -0.00501 -0.00763 -1.06495 - D13 1.03209 -0.00010 -0.00275 -0.00448 -0.00731 1.02477 - D14 3.12145 -0.00005 -0.00259 -0.00445 -0.00712 3.11433 - D15 -3.10354 -0.00015 -0.00244 -0.00689 -0.00927 -3.11280 - D16 -1.01413 -0.00017 -0.00265 -0.00637 -0.00895 -1.02308 - D17 1.07524 -0.00012 -0.00249 -0.00634 -0.00876 1.06647 - Item Value Threshold Converged? - Maximum Force 0.000556 0.000450 NO - RMS Force 0.000173 0.000300 YES - Maximum Displacement 0.015586 0.001800 NO - RMS Displacement 0.004660 0.001200 NO - Predicted change in Energy=-1.571895D-05 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.028394 0.247702 0.580916 - 2 6 0 -1.476054 0.392997 0.585081 - 3 6 0 -2.121826 0.817258 -0.730758 - 4 8 0 0.663944 -0.075611 1.531924 - 5 8 0 0.597629 0.514069 -0.590628 - 6 1 0 -1.867141 -0.562210 0.920229 - 7 1 0 -1.705123 1.099298 1.376527 - 8 1 0 -1.921624 0.101977 -1.519296 - 9 1 0 -3.196784 0.888222 -0.604282 - 10 1 0 -1.756426 1.783120 -1.058158 - 11 1 0 1.537512 0.394878 -0.491555 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.511454 0.000000 - 3 C 2.582311 1.525927 0.000000 - 4 O 1.188643 2.386566 3.698305 0.000000 - 5 O 1.329472 2.386863 2.739890 2.203939 0.000000 - 6 H 2.089054 1.085216 2.166462 2.649027 3.084828 - 7 H 2.088850 1.085228 2.166527 2.648969 3.084616 - 8 H 2.869616 2.170629 1.083282 4.003329 2.716409 - 9 H 3.495244 2.149591 1.084696 4.516367 3.812840 - 10 H 2.868738 2.170550 1.083328 4.002699 2.714894 - 11 H 1.857227 3.200114 3.691393 2.253652 0.952576 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.730627 0.000000 - 8 H 2.528912 3.070393 0.000000 - 9 H 2.489144 2.488617 1.755410 0.000000 - 10 H 3.070318 2.529415 1.751052 1.755414 0.000000 - 11 H 3.807994 3.807968 3.620451 4.761266 3.619155 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.655241 -0.099286 -0.000093 - 2 6 0 0.703089 -0.762182 -0.000026 - 3 6 0 1.913274 0.167282 0.000069 - 4 8 0 -1.682590 -0.697136 0.000073 - 5 8 0 -0.612336 1.229493 -0.000063 - 6 1 0 0.715438 -1.417108 0.865199 - 7 1 0 0.715303 -1.416896 -0.865428 - 8 1 0 1.923560 0.804540 0.876024 - 9 1 0 2.825263 -0.419950 -0.000915 - 10 1 0 1.922538 0.805812 -0.875027 - 11 1 0 -1.509426 1.549853 0.000366 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0458999 3.9583431 2.9404264 - Standard basis: 6-31G(d) (6D, 7F) - There are 87 symmetry adapted cartesian basis functions of A symmetry. - There are 87 symmetry adapted basis functions of A symmetry. - 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions - 20 alpha electrons 20 beta electrons - nuclear repulsion energy 180.0535690832 Hartrees. - NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - One-electron integrals computed using PRISM. - NBasis= 87 RedAO= T EigKep= 3.52D-03 NBF= 87 - NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 - Initial guess from the checkpoint file: "CT_CT_C_OH_version_1.chk" - B after Tr= 0.000000 -0.000000 -0.000000 - Rot= 1.000000 -0.000608 0.000102 0.000233 Ang= -0.08 deg. - Initial guess = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - Keep R1 and R2 ints in memory in canonical form, NReq=15522916. - Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - SCF Done: E(UHF) = -266.843733993 A.U. after 10 cycles - NFock= 10 Conv=0.49D-08 -V/T= 2.0016 - = 0.0000 = 0.0000 = 0.0000 =-0.0000 S=-0.0000 - = 0.000000000000E+00 - Annihilation of the first spin contaminant: - S**2 before annihilation -0.0000, after 0.0000 - Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000006477 -0.000064222 -0.000015375 - 2 6 0.000041220 0.000035360 -0.000038843 - 3 6 -0.000049627 0.000051175 0.000033024 - 4 8 0.000017422 0.000013311 -0.000000097 - 5 8 -0.000015587 -0.000002652 0.000010053 - 6 1 -0.000011083 -0.000015422 0.000015558 - 7 1 -0.000039312 0.000010443 0.000007394 - 8 1 0.000021402 -0.000015013 -0.000018272 - 9 1 0.000036115 -0.000013856 0.000009069 - 10 1 0.000001176 -0.000010285 -0.000009346 - 11 1 -0.000008203 0.000011160 0.000006836 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000064222 RMS 0.000025350 - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Using GEDIIS/GDIIS optimizer. - FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. - Internal Forces: Max 0.000035640 RMS 0.000015966 - Search for a local minimum. - Step number 3 out of a maximum of 53 on scan point 37 out of 37 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Mixed Optimization -- En-DIIS/RFO-DIIS - Swapping is turned off. - Update second derivatives using D2CorX and points 1 2 3 - DE= -1.56D-05 DEPred=-1.57D-05 R= 9.96D-01 - TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 2.7941D+00 1.2076D-01 - Trust test= 9.96D-01 RLast= 4.03D-02 DXMaxT set to 1.66D+00 - ITU= 1 1 0 - Eigenvalues --- 0.00291 0.02102 0.02357 0.04489 0.05406 - Eigenvalues --- 0.06080 0.06225 0.10136 0.11747 0.15264 - Eigenvalues --- 0.17470 0.17755 0.18560 0.24203 0.25851 - Eigenvalues --- 0.29966 0.34597 0.38319 0.40373 0.42231 - Eigenvalues --- 0.42600 0.44864 0.46339 0.53501 0.56669 - Eigenvalues --- 1.084371000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 - Eigenvalues --- 1000.000001000.000001000.00000 - En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 - RFO step: Lambda=-8.81679604D-08. - DidBck=F Rises=F RFO-DIIS coefs: 1.01198 -0.01198 - Iteration 1 RMS(Cart)= 0.00038037 RMS(Int)= 0.00000014 - Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000010 - Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000033 - Variable Old X -DE/DX Delta X Delta X Delta X New X - (Linear) (Quad) (Total) - R1 2.85623 0.00000 -0.00001 0.00002 0.00002 2.85625 - R2 2.24621 0.00001 -0.00000 0.00000 0.00000 2.24621 - R3 2.51234 -0.00002 -0.00000 -0.00002 -0.00002 2.51232 - R4 2.88358 -0.00001 0.00000 -0.00003 -0.00003 2.88356 - R5 2.05076 0.00002 -0.00001 0.00007 0.00006 2.05082 - R6 2.05078 0.00002 0.00000 0.00006 0.00006 2.05085 - R7 2.04711 0.00003 0.00000 0.00005 0.00006 2.04716 - R8 2.04978 -0.00004 -0.00000 -0.00009 -0.00009 2.04969 - R9 2.04719 -0.00001 -0.00000 -0.00000 -0.00001 2.04718 - R10 1.80011 -0.00001 0.00000 -0.00001 -0.00001 1.80009 - A1 2.16054 0.00003 -0.00001 0.00017 0.00016 2.16071 - A2 1.99254 -0.00003 -0.00000 -0.00014 -0.00014 1.99240 - A3 2.13010 -0.00000 0.00001 -0.00003 -0.00002 2.13008 - A4 2.03263 -0.00001 -0.00002 0.00002 -0.00000 2.03263 - A5 1.84933 -0.00000 0.00004 -0.00006 -0.00002 1.84931 - A6 1.84905 0.00003 -0.00002 0.00032 0.00030 1.84935 - A7 1.93748 0.00001 0.00007 -0.00005 0.00002 1.93750 - A8 1.93756 -0.00002 -0.00008 -0.00008 -0.00016 1.93740 - A9 1.84582 -0.00001 0.00002 -0.00016 -0.00013 1.84569 - A10 1.94540 -0.00001 0.00001 -0.00008 -0.00007 1.94533 - A11 1.91457 -0.00002 0.00000 -0.00010 -0.00010 1.91447 - A12 1.94524 0.00002 -0.00001 0.00009 0.00008 1.94532 - A13 1.88728 0.00001 -0.00001 0.00007 0.00007 1.88735 - A14 1.88217 -0.00001 -0.00001 -0.00008 -0.00008 1.88209 - A15 1.88723 0.00001 0.00000 0.00010 0.00011 1.88734 - A16 1.88151 -0.00001 0.00001 -0.00006 -0.00005 1.88146 - D1 -3.14135 -0.00001 0.00012 -0.00040 -0.00028 3.14155 - D2 -0.97753 -0.00001 0.00022 -0.00049 -0.00028 -0.97781 - D3 0.97814 -0.00000 0.00025 -0.00056 -0.00031 0.97783 - D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 - D5 2.16382 0.00001 0.00010 -0.00009 0.00001 2.16383 - D6 -2.16370 0.00001 0.00014 -0.00016 -0.00002 -2.16372 - D7 -3.14107 -0.00002 0.00005 -0.00062 -0.00057 3.14155 - D8 0.00029 -0.00000 -0.00006 -0.00023 -0.00029 -0.00000 - D9 1.05287 -0.00001 -0.00000 -0.00088 -0.00088 1.05199 - D10 -3.14059 -0.00002 0.00000 -0.00090 -0.00090 -3.14149 - D11 -1.05103 -0.00001 0.00000 -0.00078 -0.00078 -1.05181 - D12 -1.06495 -0.00001 -0.00009 -0.00077 -0.00087 -1.06581 - D13 1.02477 -0.00001 -0.00009 -0.00080 -0.00089 1.02389 - D14 3.11433 -0.00000 -0.00009 -0.00068 -0.00077 3.11356 - D15 -3.11280 0.00001 -0.00011 -0.00050 -0.00061 -3.11342 - D16 -1.02308 0.00001 -0.00011 -0.00053 -0.00063 -1.02371 - D17 1.06647 0.00001 -0.00010 -0.00041 -0.00051 1.06596 - Item Value Threshold Converged? - Maximum Force 0.000036 0.000450 YES - RMS Force 0.000016 0.000300 YES - Maximum Displacement 0.001259 0.001800 YES - RMS Displacement 0.000381 0.001200 YES - Predicted change in Energy=-4.409549D-08 - Optimization completed. - -- Stationary point found. - ---------------------------- - ! Optimized Parameters ! - ! (Angstroms and Degrees) ! - -------------------------- -------------------------- - ! Name Definition Value Derivative Info. ! - -------------------------------------------------------------------------------- - ! R1 R(1,2) 1.5115 -DE/DX = 0.0 ! - ! R2 R(1,4) 1.1886 -DE/DX = 0.0 ! - ! R3 R(1,5) 1.3295 -DE/DX = 0.0 ! - ! R4 R(2,3) 1.5259 -DE/DX = 0.0 ! - ! R5 R(2,6) 1.0852 -DE/DX = 0.0 ! - ! R6 R(2,7) 1.0852 -DE/DX = 0.0 ! - ! R7 R(3,8) 1.0833 -DE/DX = 0.0 ! - ! R8 R(3,9) 1.0847 -DE/DX = 0.0 ! - ! R9 R(3,10) 1.0833 -DE/DX = 0.0 ! - ! R10 R(5,11) 0.9526 -DE/DX = 0.0 ! - ! A1 A(2,1,4) 123.79 -DE/DX = 0.0 ! - ! A2 A(2,1,5) 114.164 -DE/DX = 0.0 ! - ! A3 A(4,1,5) 122.046 -DE/DX = 0.0 ! - ! A4 A(1,2,3) 116.4611 -DE/DX = 0.0 ! - ! A5 A(1,2,6) 105.9587 -DE/DX = 0.0 ! - ! A6 A(1,2,7) 105.9426 -DE/DX = 0.0 ! - ! A7 A(3,2,6) 111.0097 -DE/DX = 0.0 ! - ! A8 A(3,2,7) 111.0142 -DE/DX = 0.0 ! - ! A9 A(6,2,7) 105.7575 -DE/DX = 0.0 ! - ! A10 A(2,3,8) 111.4631 -DE/DX = 0.0 ! - ! A11 A(2,3,9) 109.6969 -DE/DX = 0.0 ! - ! A12 A(2,3,10) 111.4539 -DE/DX = 0.0 ! - ! A13 A(8,3,9) 108.1331 -DE/DX = 0.0 ! - ! A14 A(8,3,10) 107.8407 -DE/DX = 0.0 ! - ! A15 A(9,3,10) 108.1301 -DE/DX = 0.0 ! - ! A16 A(1,5,11) 107.8027 -DE/DX = 0.0 ! - ! D1 D(4,1,2,3) 180.014 -DE/DX = 0.0 ! - ! D2 D(4,1,2,6) -56.0084 -DE/DX = 0.0 ! - ! D3 D(4,1,2,7) 56.0432 -DE/DX = 0.0 ! - ! D4 D(5,1,2,3) 0.0002 -DE/DX = 0.0 ! - ! D5 D(5,1,2,6) 123.9778 -DE/DX = 0.0 ! - ! D6 D(5,1,2,7) -123.9706 -DE/DX = 0.0 ! - ! D7 D(2,1,5,11) 180.03 -DE/DX = 0.0 ! - ! D8 D(4,1,5,11) 0.0165 -DE/DX = 0.0 ! - ! D9 D(1,2,3,8) 60.3252 -DE/DX = 0.0 ! - ! D10 D(1,2,3,9) -179.9425 -DE/DX = 0.0 ! - ! D11 D(1,2,3,10) -60.2197 -DE/DX = 0.0 ! - ! D12 D(6,2,3,8) -61.017 -DE/DX = 0.0 ! - ! D13 D(6,2,3,9) 58.7153 -DE/DX = 0.0 ! - ! D14 D(6,2,3,10) 178.438 -DE/DX = 0.0 ! - ! D15 D(7,2,3,8) -178.3505 -DE/DX = 0.0 ! - ! D16 D(7,2,3,9) -58.6182 -DE/DX = 0.0 ! - ! D17 D(7,2,3,10) 61.1045 -DE/DX = 0.0 ! - -------------------------------------------------------------------------------- - Summary of Optimized Potential Surface Scan (add -266.0 to energies): - 1 2 3 4 5 - Eigenvalues -- -0.83841 -0.84380 -0.84399 -0.84426 -0.84454 - R1 1.51331 1.51129 1.51056 1.50948 1.50841 - R2 1.18907 1.18861 1.18847 1.18828 1.18810 - R3 1.32893 1.32967 1.32996 1.33111 1.33184 - R4 1.53851 1.52637 1.52691 1.52771 1.52947 - R5 1.08439 1.08412 1.08309 1.08221 1.08169 - R6 1.08439 1.08601 1.08714 1.08764 1.08740 - R7 1.08039 1.08382 1.08421 1.08469 1.08492 - R8 1.08375 1.08453 1.08452 1.08440 1.08435 - R9 1.08375 1.08292 1.08238 1.08225 1.08205 - R10 0.95252 0.95256 0.95228 0.95234 0.95216 - A1 123.00242 123.89033 124.12962 124.51066 124.94266 - A2 115.20315 114.07147 113.85432 113.47855 113.04087 - A3 121.79443 122.03450 122.00677 121.99360 122.00229 - A4 118.19050 116.37267 116.03413 115.52721 114.74019 - A5 104.97658 106.11842 106.29247 106.48922 106.73491 - A6 104.97658 105.84927 105.85144 106.08505 106.44666 - A7 111.28946 111.33705 111.59241 111.71591 111.64969 - A8 111.28946 110.60694 110.32549 109.91167 109.72778 - A9 105.09580 105.88234 106.12291 106.59005 107.14239 - A10 112.04250 111.44158 111.42754 111.37261 111.24786 - A11 110.89448 109.68600 109.70201 109.72819 109.78661 - A12 110.89448 111.45768 111.44839 111.40090 111.35730 - A13 107.67981 108.05333 107.94676 107.91343 107.84175 - A14 107.67981 107.86152 107.89888 107.98494 108.12319 - A15 107.45419 108.21869 108.29480 108.32122 108.36830 - A16 107.59361 107.80120 107.80934 107.84493 107.89241 - D1 180.00000-170.68798-161.09254-151.48659-141.35152 - D2 -55.26302 -46.21482 -36.37981 -26.80747 -17.10652 - D3 55.26302 66.00497 76.18595 86.47442 97.07785 - D4 0.00000 9.99990 19.99981 29.99986 39.99979 - D5 124.73698 134.47305 144.71253 154.67898 164.24479 - D6 -124.73698-113.30715-102.72171 -92.03913 -81.57085 - D7 180.00000 179.22414 178.71059 178.36455 178.53380 - D8 0.00000 -0.10228 -0.22311 -0.19123 -0.16000 - D9 0.00000 59.74966 59.45486 59.25172 59.27209 - D10 120.34974 179.36161 178.93544 178.67307 178.56334 - D11 -120.34974 -60.80972 -61.13613 -61.37860 -61.41887 - D12 -121.56964 -62.00983 -62.49038 -62.67037 -62.32968 - D13 -1.21990 57.60212 56.99021 56.75097 56.96156 - D14 118.08061 177.43079 176.91863 176.69930 176.97936 - D15 121.56964-179.44639 179.79361 179.22146 179.03518 - D16 -118.08061 -59.83444 -60.72580 -61.35720 -61.67358 - D17 1.21990 59.99423 59.20262 58.59113 58.34422 - 6 7 8 9 10 - Eigenvalues -- -0.84477 -0.84489 -0.84487 -0.84474 -0.84456 - R1 1.50755 1.50667 1.50635 1.50608 1.50653 - R2 1.18789 1.18785 1.18784 1.18798 1.18809 - R3 1.33269 1.33298 1.33301 1.33260 1.33179 - R4 1.53073 1.53287 1.53377 1.53489 1.53456 - R5 1.08134 1.08131 1.08140 1.08166 1.08211 - R6 1.08681 1.08571 1.08461 1.08347 1.08288 - R7 1.08504 1.08505 1.08479 1.08446 1.08391 - R8 1.08419 1.08412 1.08403 1.08398 1.08405 - R9 1.08239 1.08252 1.08330 1.08374 1.08460 - R10 0.95223 0.95231 0.95229 0.95242 0.95251 - A1 125.33125 125.61961 125.65751 125.51184 125.17974 - A2 112.65086 112.31756 112.22017 112.28126 112.56833 - A3 122.01163 122.06272 122.11800 122.19200 122.22888 - A4 113.84352 112.74418 111.79981 111.00347 110.64275 - A5 106.91573 107.14396 107.27574 107.39336 107.37770 - A6 107.00418 107.67599 108.38482 108.96738 109.39381 - A7 111.46678 111.14101 110.78248 110.40431 110.10183 - A8 109.62204 109.69799 109.84886 110.05406 110.32469 - A9 107.71020 108.26761 108.64517 108.94993 108.93477 - A10 111.19627 111.06293 110.97768 110.83667 110.75418 - A11 109.83698 109.89154 109.96297 110.01114 110.10199 - A12 111.28903 111.21893 111.16342 111.13502 111.11073 - A13 107.83997 107.84667 107.94951 108.06727 108.23695 - A14 108.22946 108.37720 108.43875 108.51250 108.48091 - A15 108.33594 108.33646 108.24541 108.18118 108.06185 - A16 107.97478 108.05976 108.08773 108.10706 108.05490 - D1 -130.89893-120.11886-109.25317 -98.61552 -88.28009 - D2 -7.35238 2.46806 12.38779 22.15618 31.90087 - D3 107.82988 118.73739 129.52891 140.02847 149.97635 - D4 49.99981 59.99984 69.99989 79.99982 89.99984 - D5 173.54636-177.41324-168.35915-159.22849-149.81920 - D6 -71.27138 -61.14391 -51.21804 -41.35619 -31.74373 - D7 179.16284-179.85586-178.74838-177.99602-177.76184 - D8 0.02753 0.25800 0.53505 0.67214 0.57620 - D9 59.36046 59.38124 59.40732 59.29359 59.08900 - D10 178.64955 178.62978 178.77594 178.75040 178.76298 - D11 -61.38374 -61.41194 -61.36833 -61.46078 -61.55345 - D12 -61.67874 -60.93677 -60.18968 -59.68334 -59.44890 - D13 57.61036 58.31177 59.17893 59.77347 60.22508 - D14 177.57707 178.27005 179.03467 179.56229 179.90865 - D15 179.16271 179.36687 179.77370-179.99031-179.71678 - D16 -61.54820 -61.38459 -60.85769 -60.53351 -60.04280 - D17 58.41851 58.57369 58.99805 59.25532 59.64077 - 11 12 13 14 15 - Eigenvalues -- -0.84443 -0.84441 -0.84456 -0.84484 -0.84524 - R1 1.50722 1.50804 1.50873 1.50920 1.50898 - R2 1.18847 1.18862 1.18875 1.18863 1.18852 - R3 1.33109 1.33032 1.33016 1.32991 1.33040 - R4 1.53442 1.53330 1.53178 1.52988 1.52794 - R5 1.08292 1.08386 1.08495 1.08599 1.08685 - R6 1.08207 1.08201 1.08152 1.08230 1.08218 - R7 1.08348 1.08304 1.08263 1.08238 1.08221 - R8 1.08398 1.08410 1.08408 1.08431 1.08430 - R9 1.08478 1.08505 1.08498 1.08500 1.08476 - R10 0.95259 0.95266 0.95266 0.95263 0.95260 - A1 124.89521 124.65436 124.66013 124.75147 125.09312 - A2 112.85828 113.10662 113.14802 113.05655 112.73769 - A3 122.22496 122.22790 122.18907 122.19189 122.16695 - A4 110.52358 110.74709 111.17803 111.61914 112.10241 - A5 107.29318 107.09089 106.89114 106.66192 106.55647 - A6 109.66097 109.74410 109.63822 109.46936 109.13760 - A7 109.85581 109.74907 109.75465 109.94897 110.21057 - A8 110.59654 110.85453 111.10708 111.31029 111.47551 - A9 108.83608 108.55597 108.13503 107.64707 107.11932 - A10 110.66280 110.62766 110.62119 110.69576 110.78600 - A11 110.08613 110.11213 110.12277 110.16066 110.16331 - A12 111.13341 111.14592 111.14441 111.09486 111.06989 - A13 108.37087 108.47769 108.55622 108.59823 108.61791 - A14 108.47765 108.41997 108.34668 108.23329 108.09491 - A15 108.02024 107.96882 107.96183 107.96839 108.01687 - A16 108.06266 108.04444 108.03463 108.04271 108.03568 - D1 -78.33790 -68.80655 -59.40416 -50.10374 -40.53702 - D2 41.42379 50.83005 60.36207 70.00865 80.10889 - D3 159.47863 168.48105 177.34567-173.79590-164.53629 - D4 99.99993 110.00012 119.99989 129.99998 139.99995 - D5 -140.23838-130.36329-120.23388-109.88764 -99.35414 - D6 -22.18354 -12.71229 -3.25028 6.30781 16.00068 - D7 -178.03455-178.78196-179.74546 179.15778 178.40481 - D8 0.35390 0.05762 -0.32468 -0.74152 -1.07616 - D9 58.60670 57.96338 57.28662 56.80440 56.63389 - D10 178.37891 177.86287 177.28664 176.92922 176.84320 - D11 -61.98532 -62.54059 -63.11958 -63.47586 -63.51560 - D12 -59.60027 -60.06486 -60.76209 -61.35685 -61.87171 - D13 60.17194 59.83464 59.23793 58.76796 58.33759 - D14 179.80771 179.43118 178.83172 178.36289 177.97879 - D15 -179.76057-179.97175 179.69126 179.44959 179.31811 - D16 -59.98835 -60.07225 -60.30873 -60.42559 -60.47259 - D17 59.64741 59.52429 59.28506 59.16934 59.16861 - 16 17 18 19 20 - Eigenvalues -- -0.84570 -0.84613 -0.84643 -0.84655 -0.84643 - R1 1.50849 1.50788 1.50730 1.50719 1.50730 - R2 1.18824 1.18786 1.18776 1.18756 1.18775 - R3 1.33095 1.33154 1.33209 1.33227 1.33212 - R4 1.52615 1.52445 1.52391 1.52330 1.52388 - R5 1.08736 1.08742 1.08685 1.08599 1.08485 - R6 1.08299 1.08366 1.08490 1.08580 1.08694 - R7 1.08217 1.08241 1.08269 1.08321 1.08364 - R8 1.08439 1.08462 1.08448 1.08470 1.08445 - R9 1.08446 1.08423 1.08359 1.08317 1.08268 - R10 0.95249 0.95237 0.95230 0.95224 0.95228 - A1 125.43399 125.76302 126.00271 126.07680 125.98978 - A2 112.38349 112.03110 111.78855 111.69569 111.80133 - A3 122.17750 122.20125 122.20723 122.22752 122.20722 - A4 112.51718 112.79720 112.96799 113.00312 112.97865 - A5 106.51535 106.63500 106.93790 107.36975 107.82954 - A6 108.74669 108.32736 107.83033 107.35018 106.92420 - A7 110.56866 110.90687 111.22562 111.44560 111.57215 - A8 111.57508 111.61391 111.57394 111.44148 111.22254 - A9 106.62208 106.21949 105.93293 105.85096 105.94110 - A10 110.90098 111.01514 111.06384 111.08960 111.05454 - A11 110.16158 110.14463 110.12255 110.11022 110.12090 - A12 111.04000 111.05262 111.05160 111.08642 111.06495 - A13 108.60964 108.55218 108.49388 108.37748 108.29305 - A14 107.94669 107.80878 107.71938 107.68696 107.71450 - A15 108.08690 108.16817 108.28986 108.38847 108.49310 - A16 108.05702 108.07604 108.07921 108.09077 108.08502 - D1 -30.80423 -20.77293 -10.44277 0.01023 10.46497 - D2 90.50188 101.20376 112.24879 123.30707 134.23729 - D3 -154.93386-144.83834-134.21080-123.26744-112.21990 - D4 150.00006 159.99988 170.00013-179.99988-169.99988 - D5 -88.69383 -78.02343 -67.30832 -56.70304 -46.22755 - D6 25.87043 35.93447 46.23209 56.72245 67.31526 - D7 177.99758 178.12766 178.89472 180.00189-178.87499 - D8 -1.22818 -1.13126 -0.68183 -0.00776 0.68049 - D9 57.03485 57.82295 58.89487 59.90273 60.97689 - D10 177.30708 178.08612 179.10205 179.97274-179.07435 - D11 -62.98457 -62.10694 -60.95399 -59.94554 -58.86851 - D12 -61.92858 -61.71328 -61.37362 -61.10917 -60.70984 - D13 58.34364 58.54989 58.83356 58.96084 59.23892 - D14 178.05200 178.35683 178.77752 179.04256 179.44476 - D15 179.58579-179.94049-179.42378-179.11381-178.76708 - D16 -60.14199 -59.67732 -59.21659 -59.04380 -58.81832 - D17 59.56637 60.12962 60.72737 61.03792 61.38752 - 21 22 23 24 25 - Eigenvalues -- -0.84613 -0.84570 -0.84524 -0.84484 -0.84456 - R1 1.50792 1.50850 1.50918 1.50907 1.50878 - R2 1.18786 1.18832 1.18839 1.18881 1.18873 - R3 1.33161 1.33093 1.33043 1.32995 1.33012 - R4 1.52442 1.52638 1.52754 1.53036 1.53170 - R5 1.08383 1.08288 1.08230 1.08188 1.08177 - R6 1.08727 1.08749 1.08669 1.08602 1.08495 - R7 1.08416 1.08445 1.08485 1.08485 1.08506 - R8 1.08465 1.08421 1.08456 1.08393 1.08411 - R9 1.08234 1.08220 1.08211 1.08246 1.08265 - R10 0.95238 0.95250 0.95262 0.95267 0.95267 - A1 125.76634 125.44825 125.10484 124.78722 124.65309 - A2 112.02895 112.38526 112.72088 113.04796 113.14787 - A3 122.20035 122.16122 122.17205 122.16480 122.19605 - A4 112.79059 112.52888 112.07278 111.66136 111.13345 - A5 108.31405 108.76412 109.15678 109.45469 109.65594 - A6 106.64570 106.50229 106.55057 106.67651 106.91037 - A7 111.61706 111.57777 111.49335 111.30958 111.11795 - A8 110.91338 110.55706 110.20880 109.91874 109.75893 - A9 106.21936 106.61348 107.11997 107.63445 108.12879 - A10 111.05479 111.03653 111.08867 111.09384 111.13585 - A11 110.14206 110.15550 110.17089 110.14394 110.13469 - A12 111.01786 110.89442 110.79203 110.66885 110.63318 - A13 108.15990 108.10329 107.98215 108.01064 107.95711 - A14 107.80934 107.93570 108.09977 108.22291 108.33722 - A15 108.55744 108.62121 108.61386 108.61317 108.55446 - A16 108.07531 108.05259 108.03190 108.02553 108.02444 - D1 20.75070 30.82356 40.53525 50.04762 59.38101 - D2 144.80589 154.97747 164.55076 173.75752-177.37301 - D3 -101.23736 -90.46651 -80.08729 -70.06142 -60.37686 - D4 -159.99981-149.99980-139.99999-129.99989-120.00008 - D5 -35.94462 -25.84589 -15.98448 -6.29000 3.24590 - D6 78.01214 88.71012 99.37746 109.89107 120.24205 - D7 -178.17214-177.97749-178.43723-179.18903 179.78503 - D8 1.10820 1.23019 1.04546 0.76487 0.38667 - D9 61.99767 63.00637 63.43879 63.54623 63.11415 - D10 -178.20601-177.27100-176.94639-176.81762-177.29567 - D11 -57.93618 -56.99254 -56.73330 -56.70232 -57.28246 - D12 -60.21898 -59.57794 -59.26193 -59.10976 -59.28951 - D13 59.57735 60.14469 60.35289 60.52639 60.30066 - D14 179.84718-179.57686-179.43402-179.35832-179.68613 - D15 -178.45234-178.04695-178.08312-178.26751-178.83804 - D16 -58.65601 -58.32432 -58.46830 -58.63136 -59.24786 - D17 61.61381 61.95414 61.74479 61.48393 60.76535 - 26 27 28 29 30 - Eigenvalues -- -0.84441 -0.84443 -0.84456 -0.84474 -0.84487 - R1 1.50810 1.50713 1.50655 1.50616 1.50638 - R2 1.18866 1.18846 1.18822 1.18800 1.18782 - R3 1.33035 1.33122 1.33185 1.33259 1.33299 - R4 1.53340 1.53427 1.53488 1.53470 1.53383 - R5 1.08183 1.08213 1.08271 1.08353 1.08464 - R6 1.08366 1.08313 1.08212 1.08169 1.08147 - R7 1.08492 1.08496 1.08439 1.08385 1.08329 - R8 1.08415 1.08384 1.08401 1.08395 1.08407 - R9 1.08303 1.08353 1.08394 1.08448 1.08479 - R10 0.95263 0.95251 0.95247 0.95236 0.95226 - A1 124.64961 124.93028 125.19180 125.50962 125.65378 - A2 113.11917 112.82336 112.57071 112.29760 112.21737 - A3 122.21900 122.22484 122.21394 122.17702 122.12474 - A4 110.73003 110.48561 110.58753 111.00088 111.76480 - A5 109.76711 109.68336 109.42433 108.99246 108.38890 - A6 107.09477 107.31018 107.38267 107.39704 107.27154 - A7 110.86578 110.59739 110.35090 110.08418 109.84822 - A8 109.73345 109.85714 110.07955 110.40207 110.77549 - A9 108.55037 108.83346 108.95115 108.89428 108.69036 - A10 111.15303 111.12154 111.12605 111.13201 111.15698 - A11 110.10550 110.09691 110.06681 110.02046 109.95964 - A12 110.60957 110.67355 110.73573 110.84676 110.98249 - A13 107.98122 108.01725 108.08896 108.17760 108.24520 - A14 108.43493 108.45149 108.50181 108.48759 108.44437 - A15 108.46856 108.39032 108.22847 108.07905 107.94923 - A16 108.04503 108.05792 108.08726 108.10122 108.09482 - D1 68.74823 78.33834 88.26063 98.57532 109.27136 - D2 -168.52095-159.48717-149.97863-140.01623-129.53087 - D3 -50.86211 -41.41357 -31.86426 -22.19443 -12.33677 - D4 -110.00013-100.00010 -89.99991 -79.99992 -69.99981 - D5 12.73070 22.17439 31.76083 41.40853 51.19797 - D6 130.38954 140.24799 149.87520 159.23034 168.39206 - D7 178.81769 178.07745 177.74569 177.97424 178.75663 - D8 0.03475 -0.31229 -0.57415 -0.65553 -0.54409 - D9 62.58528 61.99923 61.57539 61.40861 61.36759 - D10 -177.80245-178.36930-178.72034-178.80287-178.78325 - D11 -57.93015 -58.55908 -59.09130 -59.31902 -59.41409 - D12 -59.50482 -59.63682 -59.63808 -59.35727 -58.98066 - D13 60.10744 59.99465 60.06619 60.43125 60.86851 - D14 179.97975 179.80487 179.69523 179.91510-179.76233 - D15 -179.40177-179.79526-179.92880-179.61296-179.06867 - D16 -59.78951 -60.16378 -60.22453 -59.82444 -59.21950 - D17 60.08279 59.64643 59.40451 59.65941 60.14965 - 31 32 33 34 35 - Eigenvalues -- -0.84489 -0.84477 -0.84455 -0.84426 -0.84399 - R1 1.50675 1.50750 1.50831 1.50937 1.51040 - R2 1.18784 1.18792 1.18809 1.18827 1.18847 - R3 1.33300 1.33256 1.33183 1.33096 1.33021 - R4 1.53260 1.53099 1.52939 1.52795 1.52685 - R5 1.08573 1.08678 1.08745 1.08761 1.08716 - R6 1.08130 1.08142 1.08174 1.08229 1.08310 - R7 1.08266 1.08227 1.08205 1.08217 1.08245 - R8 1.08411 1.08423 1.08438 1.08447 1.08456 - R9 1.08501 1.08507 1.08498 1.08468 1.08428 - R10 0.95229 0.95231 0.95237 0.95243 0.95251 - A1 125.61508 125.35247 124.96166 124.52073 124.14955 - A2 112.33063 112.63383 113.03191 113.46332 113.82364 - A3 122.05421 122.00814 121.99207 121.99952 122.01561 - A4 112.77601 113.80808 114.74122 115.48122 116.04170 - A5 107.70257 107.02741 106.45221 106.09764 105.89623 - A6 107.11682 106.91898 106.73583 106.52397 106.30829 - A7 109.70729 109.65729 109.73502 109.93926 110.24562 - A8 111.13369 111.44316 111.64200 111.69281 111.59498 - A9 108.23199 107.71003 107.13512 106.58861 106.13743 - A10 111.21519 111.27910 111.34507 111.40015 111.44136 - A11 109.89448 109.83527 109.78667 109.74427 109.71683 - A12 111.08532 111.18911 111.26760 111.34073 111.40001 - A13 108.31745 108.35512 108.36404 108.33571 108.27947 - A14 108.36174 108.24420 108.12367 108.00018 107.90821 - A15 107.85883 107.82555 107.83763 107.90093 107.97364 - A16 108.04602 107.98134 107.91223 107.86038 107.82218 - D1 120.09737 130.84706 141.36051 151.45372 161.19897 - D2 -118.70913-107.84322 -97.05502 -86.49202 -76.14341 - D3 -2.48168 7.35156 17.12404 26.80921 36.46500 - D4 -59.99989 -49.99993 -39.99978 -29.99983 -19.99992 - D5 61.19361 71.30978 81.58470 92.05443 102.65770 - D6 177.42106-173.49544-164.23625-154.64434-144.73389 - D7 179.83712-179.17044-178.50321-178.36476-178.64188 - D8 -0.25617 0.01489 0.18236 0.22307 0.18798 - D9 61.40712 61.41465 61.41384 61.42433 61.20375 - D10 -178.65883-178.60214-178.58150-178.59910-178.88173 - D11 -59.37915 -59.33662 -59.28288 -59.20301 -59.37538 - D12 -58.63951 -58.41890 -58.36244 -58.55093 -59.13716 - D13 61.29454 61.56430 61.64222 61.42564 60.77737 - D14 -179.42578-179.17017-179.05917-179.17827-179.71628 - D15 -178.29295-177.58530-176.98842-176.66071-176.82164 - D16 -58.35890 -57.60210 -56.98376 -56.68414 -56.90712 - D17 60.92078 61.66343 62.31485 62.71195 62.59923 - 36 37 - Eigenvalues -- -0.84380 -0.84373 - R1 1.51118 1.51145 - R2 1.18857 1.18864 - R3 1.32963 1.32947 - R4 1.52613 1.52593 - R5 1.08635 1.08522 - R6 1.08408 1.08523 - R7 1.08288 1.08328 - R8 1.08458 1.08470 - R9 1.08381 1.08333 - R10 0.95255 0.95258 - A1 123.88366 123.78996 - A2 114.06985 114.16403 - A3 122.04284 122.04600 - A4 116.34960 116.46105 - A5 105.86009 105.95874 - A6 106.11864 105.94259 - A7 110.61511 111.00969 - A8 111.35984 111.01425 - A9 105.86227 105.75755 - A10 111.45742 111.46306 - A11 109.70276 109.69686 - A12 111.43964 111.45393 - A13 108.21348 108.13309 - A14 107.84459 107.84066 - A15 108.06054 108.13008 - A16 107.81106 107.80274 - D1 170.68434 180.01398 - D2 -66.00492 -56.00839 - D3 46.19704 56.04318 - D4 -9.99980 0.00016 - D5 113.31095 123.97780 - D6 -134.48710-123.97064 - D7 -179.22838 180.03002 - D8 0.10159 0.01647 - D9 60.79684 60.32524 - D10 -179.37013-179.94246 - D11 -59.73943 -60.21974 - D12 -60.01119 -61.01704 - D13 59.82184 58.71526 - D14 179.45253 178.43799 - D15 -177.44227-178.35051 - D16 -57.60924 -58.61821 - D17 62.02146 61.10451 - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.028394 0.247702 0.580916 - 2 6 0 -1.476054 0.392997 0.585081 - 3 6 0 -2.121826 0.817258 -0.730758 - 4 8 0 0.663944 -0.075611 1.531924 - 5 8 0 0.597629 0.514069 -0.590628 - 6 1 0 -1.867141 -0.562210 0.920229 - 7 1 0 -1.705123 1.099298 1.376527 - 8 1 0 -1.921624 0.101977 -1.519296 - 9 1 0 -3.196784 0.888222 -0.604282 - 10 1 0 -1.756426 1.783120 -1.058158 - 11 1 0 1.537512 0.394878 -0.491555 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 4 5 - 1 C 0.000000 - 2 C 1.511454 0.000000 - 3 C 2.582311 1.525927 0.000000 - 4 O 1.188643 2.386566 3.698305 0.000000 - 5 O 1.329472 2.386863 2.739890 2.203939 0.000000 - 6 H 2.089054 1.085216 2.166462 2.649027 3.084828 - 7 H 2.088850 1.085228 2.166527 2.648969 3.084616 - 8 H 2.869616 2.170629 1.083282 4.003329 2.716409 - 9 H 3.495244 2.149591 1.084696 4.516367 3.812840 - 10 H 2.868738 2.170550 1.083328 4.002699 2.714894 - 11 H 1.857227 3.200114 3.691393 2.253652 0.952576 - 6 7 8 9 10 - 6 H 0.000000 - 7 H 1.730627 0.000000 - 8 H 2.528912 3.070393 0.000000 - 9 H 2.489144 2.488617 1.755410 0.000000 - 10 H 3.070318 2.529415 1.751052 1.755414 0.000000 - 11 H 3.807994 3.807968 3.620451 4.761266 3.619155 - 11 - 11 H 0.000000 - Stoichiometry C3H6O2 - Framework group C1[X(C3H6O2)] - Deg. of freedom 27 - Full point group C1 NOp 1 - Largest Abelian subgroup C1 NOp 1 - Largest concise Abelian subgroup C1 NOp 1 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.655241 -0.099286 -0.000093 - 2 6 0 0.703089 -0.762182 -0.000026 - 3 6 0 1.913274 0.167282 0.000069 - 4 8 0 -1.682590 -0.697136 0.000073 - 5 8 0 -0.612336 1.229493 -0.000063 - 6 1 0 0.715438 -1.417108 0.865199 - 7 1 0 0.715303 -1.416896 -0.865428 - 8 1 0 1.923560 0.804540 0.876024 - 9 1 0 2.825263 -0.419950 -0.000915 - 10 1 0 1.922538 0.805812 -0.875027 - 11 1 0 -1.509426 1.549853 0.000366 - --------------------------------------------------------------------- - Rotational constants (GHZ): 10.0458999 3.9583431 2.9404264 - - ********************************************************************** - - Population analysis using the SCF Density. - - ********************************************************************** - - Orbital symmetries: - Alpha Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) - Beta Orbitals: - Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) - Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) - (A) (A) (A) (A) (A) (A) (A) - The electronic state is 1-A. - Alpha occ. eigenvalues -- -20.61664 -20.54749 -11.38243 -11.24463 -11.22430 - Alpha occ. eigenvalues -- -1.47680 -1.36516 -1.06616 -0.90890 -0.82427 - Alpha occ. eigenvalues -- -0.70175 -0.67279 -0.66254 -0.59538 -0.58626 - Alpha occ. eigenvalues -- -0.55465 -0.52321 -0.51760 -0.46982 -0.43995 - Alpha virt. eigenvalues -- 0.19279 0.21967 0.25477 0.29353 0.30592 - Alpha virt. eigenvalues -- 0.31385 0.35297 0.39152 0.43298 0.48433 - Alpha virt. eigenvalues -- 0.55610 0.72287 0.74476 0.75805 0.77969 - Alpha virt. eigenvalues -- 0.82871 0.90356 0.92717 0.96447 0.97243 - Alpha virt. eigenvalues -- 1.04297 1.08056 1.12245 1.13901 1.15594 - Alpha virt. eigenvalues -- 1.16450 1.19821 1.23447 1.24352 1.25420 - Alpha virt. eigenvalues -- 1.26901 1.35065 1.37051 1.59443 1.60131 - Alpha virt. eigenvalues -- 1.69571 1.75803 1.79927 1.82504 1.99218 - Alpha virt. eigenvalues -- 2.05337 2.07891 2.08169 2.12224 2.18205 - Alpha virt. eigenvalues -- 2.22338 2.24930 2.29918 2.33113 2.43150 - Alpha virt. eigenvalues -- 2.59452 2.64228 2.65579 2.66284 2.78716 - Alpha virt. eigenvalues -- 2.83916 2.90695 3.02473 3.10491 3.25134 - Alpha virt. eigenvalues -- 3.38848 3.49771 4.27223 4.52150 4.56422 - Alpha virt. eigenvalues -- 4.72765 4.96674 - Beta occ. eigenvalues -- -20.61664 -20.54749 -11.38243 -11.24463 -11.22430 - Beta occ. eigenvalues -- -1.47680 -1.36516 -1.06616 -0.90890 -0.82427 - Beta occ. eigenvalues -- -0.70175 -0.67279 -0.66254 -0.59538 -0.58626 - Beta occ. eigenvalues -- -0.55465 -0.52321 -0.51760 -0.46982 -0.43995 - Beta virt. eigenvalues -- 0.19279 0.21967 0.25477 0.29353 0.30592 - Beta virt. eigenvalues -- 0.31385 0.35297 0.39152 0.43298 0.48433 - Beta virt. eigenvalues -- 0.55610 0.72287 0.74476 0.75805 0.77969 - Beta virt. eigenvalues -- 0.82871 0.90356 0.92717 0.96447 0.97243 - Beta virt. eigenvalues -- 1.04297 1.08056 1.12245 1.13901 1.15594 - Beta virt. eigenvalues -- 1.16450 1.19821 1.23447 1.24352 1.25420 - Beta virt. eigenvalues -- 1.26901 1.35065 1.37051 1.59443 1.60131 - Beta virt. eigenvalues -- 1.69571 1.75803 1.79927 1.82504 1.99218 - Beta virt. eigenvalues -- 2.05337 2.07891 2.08169 2.12224 2.18205 - Beta virt. eigenvalues -- 2.22338 2.24930 2.29918 2.33113 2.43150 - Beta virt. eigenvalues -- 2.59452 2.64228 2.65579 2.66284 2.78716 - Beta virt. eigenvalues -- 2.83916 2.90695 3.02473 3.10491 3.25134 - Beta virt. eigenvalues -- 3.38848 3.49771 4.27223 4.52150 4.56422 - Beta virt. eigenvalues -- 4.72765 4.96674 - Condensed to atoms (all electrons): - 1 2 3 4 5 6 - 1 C 4.094792 0.371408 -0.042936 0.603413 0.300949 -0.033982 - 2 C 0.371408 5.236639 0.294476 -0.076338 -0.089018 0.392829 - 3 C -0.042936 0.294476 5.113675 0.002730 -0.001301 -0.034116 - 4 O 0.603413 -0.076338 0.002730 8.116398 -0.091414 0.000211 - 5 O 0.300949 -0.089018 -0.001301 -0.091414 8.323050 0.001773 - 6 H -0.033982 0.392829 -0.034116 0.000211 0.001773 0.486253 - 7 H -0.033999 0.392817 -0.034111 0.000211 0.001775 -0.020724 - 8 H -0.003149 -0.036233 0.395125 -0.000006 0.001520 -0.002119 - 9 H 0.003540 -0.034649 0.391156 -0.000043 0.000098 -0.002852 - 10 H -0.003156 -0.036252 0.395131 -0.000006 0.001522 0.003490 - 11 H -0.009752 0.007978 -0.000420 0.008896 0.247658 -0.000220 - 7 8 9 10 11 - 1 C -0.033999 -0.003149 0.003540 -0.003156 -0.009752 - 2 C 0.392817 -0.036233 -0.034649 -0.036252 0.007978 - 3 C -0.034111 0.395125 0.391156 0.395131 -0.000420 - 4 O 0.000211 -0.000006 -0.000043 -0.000006 0.008896 - 5 O 0.001775 0.001520 0.000098 0.001522 0.247658 - 6 H -0.020724 -0.002119 -0.002852 0.003490 -0.000220 - 7 H 0.486300 0.003489 -0.002862 -0.002111 -0.000220 - 8 H 0.003489 0.515375 -0.026762 -0.025771 -0.000098 - 9 H -0.002862 -0.026762 0.530154 -0.026765 0.000010 - 10 H -0.002111 -0.025771 -0.026765 0.515364 -0.000098 - 11 H -0.000220 -0.000098 0.000010 -0.000098 0.280564 - Atomic-Atomic Spin Densities. - 1 2 3 4 5 6 - 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 7 8 9 10 11 - 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 - 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 - 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 - 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 - 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 - 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 - 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 - 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 - 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 - 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 - Mulliken charges and spin densities: - 1 2 - 1 C 0.752873 0.000000 - 2 C -0.423657 0.000000 - 3 C -0.479408 0.000000 - 4 O -0.564051 0.000000 - 5 O -0.696611 0.000000 - 6 H 0.209459 0.000000 - 7 H 0.209436 0.000000 - 8 H 0.178631 0.000000 - 9 H 0.168976 0.000000 - 10 H 0.178652 0.000000 - 11 H 0.465701 0.000000 - Sum of Mulliken charges = -0.00000 0.00000 - Mulliken charges and spin densities with hydrogens summed into heavy atoms: - 1 2 - 1 C 0.752873 0.000000 - 2 C -0.004762 0.000000 - 3 C 0.046850 0.000000 - 4 O -0.564051 0.000000 - 5 O -0.230910 0.000000 - Electronic spatial extent (au): = 433.8576 - Charge= -0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 1.5784 Y= 0.9998 Z= 0.0004 Tot= 1.8684 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -32.1228 YY= -30.1481 ZZ= -29.1955 - XY= -6.2864 XZ= -0.0007 YZ= 0.0016 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= -1.6340 YY= 0.3407 ZZ= 1.2933 - XY= -6.2864 XZ= -0.0007 YZ= 0.0016 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -3.5801 YYY= 5.5863 ZZZ= 0.0016 XYY= -5.4945 - XXY= 12.0059 XXZ= 0.0015 XZZ= -2.9904 YZZ= 0.3717 - YYZ= 0.0020 XYZ= -0.0020 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -364.6478 YYYY= -137.1470 ZZZZ= -37.9889 XXXY= -24.4890 - XXXZ= -0.0058 YYYX= -14.4064 YYYZ= 0.0021 ZZZX= 0.0026 - ZZZY= 0.0015 XXYY= -74.8424 XXZZ= -65.7360 YYZZ= -28.4843 - XXYZ= 0.0068 YYXZ= -0.0045 ZZXY= -0.1387 - N-N= 1.800535690832D+02 E-N=-9.874374079664D+02 KE= 2.664042200412D+02 - Isotropic Fermi Contact Couplings - Atom a.u. MegaHertz Gauss 10(-4) cm-1 - 1 C(13) 0.00000 0.00000 0.00000 0.00000 - 2 C(13) 0.00000 0.00000 0.00000 0.00000 - 3 C(13) 0.00000 0.00000 0.00000 0.00000 - 4 O(17) 0.00000 -0.00000 -0.00000 -0.00000 - 5 O(17) 0.00000 -0.00000 -0.00000 -0.00000 - 6 H(1) 0.00000 0.00000 0.00000 0.00000 - 7 H(1) 0.00000 0.00000 0.00000 0.00000 - 8 H(1) 0.00000 0.00000 0.00000 0.00000 - 9 H(1) 0.00000 0.00000 0.00000 0.00000 - 10 H(1) 0.00000 0.00000 0.00000 0.00000 - 11 H(1) 0.00000 0.00000 0.00000 0.00000 - -------------------------------------------------------- - Center ---- Spin Dipole Couplings ---- - 3XX-RR 3YY-RR 3ZZ-RR - -------------------------------------------------------- - 1 Atom 0.000000 0.000000 0.000000 - 2 Atom 0.000000 0.000000 0.000000 - 3 Atom 0.000000 0.000000 0.000000 - 4 Atom 0.000000 0.000000 0.000000 - 5 Atom 0.000000 0.000000 0.000000 - 6 Atom 0.000000 0.000000 0.000000 - 7 Atom 0.000000 0.000000 0.000000 - 8 Atom 0.000000 0.000000 0.000000 - 9 Atom 0.000000 0.000000 0.000000 - 10 Atom 0.000000 0.000000 0.000000 - 11 Atom 0.000000 0.000000 0.000000 - -------------------------------------------------------- - XY XZ YZ - -------------------------------------------------------- - 1 Atom 0.000000 0.000000 0.000000 - 2 Atom 0.000000 0.000000 0.000000 - 3 Atom 0.000000 0.000000 0.000000 - 4 Atom 0.000000 0.000000 0.000000 - 5 Atom 0.000000 0.000000 0.000000 - 6 Atom 0.000000 0.000000 0.000000 - 7 Atom 0.000000 0.000000 0.000000 - 8 Atom 0.000000 0.000000 0.000000 - 9 Atom 0.000000 0.000000 0.000000 - 10 Atom 0.000000 0.000000 0.000000 - 11 Atom 0.000000 0.000000 0.000000 - -------------------------------------------------------- - - - --------------------------------------------------------------------------------- - Anisotropic Spin Dipole Couplings in Principal Axis System - --------------------------------------------------------------------------------- - - Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes - - Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 - 1 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 - - Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 - 2 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 - - Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 - 3 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 - - Baa 0.0000 -0.000 -0.000 -0.000 1.0000 0.0000 0.0000 - 4 O(17) Bbb 0.0000 -0.000 -0.000 -0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000 - - Baa 0.0000 -0.000 -0.000 -0.000 1.0000 0.0000 0.0000 - 5 O(17) Bbb 0.0000 -0.000 -0.000 -0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 -0.000 -0.000 -0.000 0.0000 0.0000 1.0000 - - Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 - 6 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 - - Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 - 7 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 - - Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 - 8 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 - - Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 - 9 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 - - Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 - 10 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 - - Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 - 11 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0000 1.0000 0.0000 - Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 - - - --------------------------------------------------------------------------------- - - 1\1\GINC-SFX3\Scan\UHF\6-31G(d)\C3H6O2\HF6839\26-Dec-2022\0\\# opt=mod - redundant UHF/6-31G* SCF=(MaxCycle=1000) Geom=PrintInputOrient\\Dihedr - al Scan at UHF/6-31G*\\0,1\C,0.0283938344,0.24770233,0.5809160104\C,-1 - .4760543351,0.3929970883,0.5850812399\C,-2.1218264854,0.8172577554,-0. - 7307580877\O,0.6639441214,-0.0756111889,1.5319236578\O,0.5976290801,0. - 5140694747,-0.5906277027\H,-1.8671414981,-0.5622104246,0.9202291179\H, - -1.7051229459,1.0992981534,1.3765274109\H,-1.9216237946,0.1019766756,- - 1.5192959918\H,-3.1967838009,0.8882219622,-0.604282444\H,-1.7564260186 - ,1.7831204571,-1.0581584586\H,1.5375118445,0.3948777176,-0.4915547521\ - \Version=ES64L-G16RevB.01\State=1-A\HF=-266.83841,-266.8438028,-266.84 - 39932,-266.8442621,-266.844545,-266.8447734,-266.8448908,-266.8448724, - -266.8447397,-266.8445613,-266.8444283,-266.8444148,-266.8445554,-266. - 844843,-266.8452433,-266.8456973,-266.8461252,-266.8464348,-266.846547 - 9,-266.8464348,-266.8461252,-266.8456971,-266.845243,-266.844843,-266. - 8445555,-266.8444148,-266.844428,-266.8445616,-266.8447399,-266.844872 - 3,-266.844891,-266.8447737,-266.8445451,-266.8442623,-266.8439939,-266 - .843803,-266.843734\S2=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. - ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\S2-1=0 - .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. - ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\S2A=0.,0.,0.,0.,0.,0.,0.,0.,0. - ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., - 0.,0.,0.,0.,0.\RMSD=6.098e-09,8.956e-09,7.872e-09,4.849e-09,6.450e-09, - 6.458e-09,6.675e-09,8.139e-09,9.438e-09,7.162e-09,5.526e-09,9.965e-09, - 8.200e-09,4.019e-09,4.898e-09,4.620e-09,8.623e-09,7.691e-09,3.787e-09, - 5.393e-09,3.656e-09,6.975e-09,5.733e-09,5.232e-09,5.417e-09,9.696e-09, - 6.364e-09,3.856e-09,4.285e-09,6.979e-09,4.122e-09,6.351e-09,7.382e-09, - 4.089e-09,9.392e-09,8.920e-09,4.900e-09\PG=C01 [X(C3H6O2)]\\@ - - - THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE - HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. - Job cpu time: 0 days 0 hours 18 minutes 2.7 seconds. - Elapsed time: 0 days 0 hours 5 minutes 46.9 seconds. - File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 16 at Mon Dec 26 16:45:35 2022. diff --git a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp index e791c11..050b317 100644 --- a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp +++ b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp @@ -57,7 +57,7 @@ DIHEDRALS * CHARMM ! Boltzmann = 0.0019872041 kcal / (mol * K) ! ! type_1 type_2 type_3 type_4 Kchi n delta ! extended_type_1 extended_type_2 extended_type_3 extended_type_4 -HC CT CT HC 0.5 0 90.0 ! TMP_opls_140 TMP_opls_135 TMP_opls_135 TMP_opls_140 +HC CT CT HC 0.5 0 90.0 ! TMP_opls_140 TMP_opls_135 TMP_opls_135 TMP_opls_140 ! The input dihedral to periodic dihedral conversion error is OK [error <= 10^(-10)] ! Maximum( |(input dihedral calc)-(periodic dihedral calc)| ) = 3.608224830031759e-16 diff --git a/mosdef_dihedral_fit/tests/test_file_read_write.py b/mosdef_dihedral_fit/tests/test_file_read_write.py index f5290aa..482fa2c 100644 --- a/mosdef_dihedral_fit/tests/test_file_read_write.py +++ b/mosdef_dihedral_fit/tests/test_file_read_write.py @@ -169,7 +169,7 @@ def test_get_final_gaussian_output_file_data(self): assert n_atoms == 8 def test_get_gaussian_log_file_data(self): - full_path = self.get_fn("CT_CT_C_OH_multiplicity_1.log") + full_path = self.get_fn("gaussian/CT_CT_C_OH/output/CT_CT_C_OH_multiplicity_1.log") out_indices = [] out = get_gaussian_log_file_data({full_path: out_indices}) anglesList = out[0] @@ -247,7 +247,7 @@ def test_get_gaussian_log_file_data(self): assert dihedral_atoms == [5, 1, 2, 3] def test_write_qm_data_files(self): - full_path = self.get_fn("CT_CT_C_OH_multiplicity_1.log") + full_path = self.get_fn("gaussian/CT_CT_C_OH/output/CT_CT_C_OH_multiplicity_1.log") out_indices = [] write_qm_data_files({full_path: out_indices}) assert os.path.exists("extracted_gaussian_data/dihedral.txt") @@ -258,12 +258,12 @@ def test_get_matching_dihedral_info_and_opls_fitting_data(self): psf_path_and_filename=self.get_fn( "gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files.psf" ), - qm_log_files_and_entries_to_remove_dict={ + qm_log_file_dict={ self.get_fn( "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log" ): [] }, - mol2_selection=self.get_fn( + mol2_file=self.get_fn( "gaussian/HC_CT_CT_HC/input/starting_coords/ethane_aa.mol2" ), qm_engine="gaussian", diff --git a/mosdef_dihedral_fit/tests/test_fit_dihedral_with_gomc.py b/mosdef_dihedral_fit/tests/test_fit_dihedral_with_gomc.py index 539ed06..9ece0eb 100644 --- a/mosdef_dihedral_fit/tests/test_fit_dihedral_with_gomc.py +++ b/mosdef_dihedral_fit/tests/test_fit_dihedral_with_gomc.py @@ -13,7 +13,7 @@ # user changable variable, as it needs to be run locally # May try to get a way to automatically detect the binary using `shutil.which()` gomc_binary_directory = "/Users/brad/Programs/GOMC/GOMC_2_75/bin" -gomc_binary_directory = "/Users/calcraven/Documents/Vanderbilt/Research/MoSDeF/Dihedral_Fitter/GOMC/bin" +#gomc_binary_directory = "/Users/calcraven/Documents/Vanderbilt/Research/MoSDeF/Dihedral_Fitter/GOMC/bin" # NOTE: When comparing fitted values with reference value, we are using numpy.isclose() with absolute tolerance of 0.02 and relative tolerance of 0.08 (8%) to account for difference that incur across operating system. @@ -36,13 +36,13 @@ def test_gaussian_log_file_fit_oplsaa_fit_ethane_HC_CT_CT_HC(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log" ): [0], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min =0.99, + r_squared_rtol=1e-03, ) assert ( @@ -348,13 +348,13 @@ def test_gaussian_log_file_fit_oplsaa_fit_ethane_HC_CT_CT_HC_with_2_log_files( "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1_copy_for_test.log" ): [0], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min =0.99, + r_squared_rtol=1e-03, ) assert ( @@ -657,13 +657,13 @@ def test_gaussian_log_file_fit_oplsaa_protonated_fragment_CT_CT_C_OH_in_COOH( "gaussian/CT_CT_C_OH/output/CT_CT_C_OH_multiplicity_1.log" ): [0], }, - zeroed_dihedral_atom_types=[["CT", "CT", "C", "O_3"]], + zero_dihedral_atom_types=[["CT", "CT", "C", "O_3"]], qm_engine="gaussian", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min =0.99, + r_squared_rtol=1e-03, ) assert ( @@ -1309,13 +1309,13 @@ def test_gaussian_style_files_fit_oplsaa_fit_CT_CT_C_OH_in_COOH_missing_1st_poin ], }, manual_dihedral_atom_numbers_list=[3, 2, 1, 4], - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian_style_final_files", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=0.02, + r_squared_min =0.99, + r_squared_rtol=0.02, ) assert ( @@ -1974,13 +1974,13 @@ def test_gaussian_style_files_fit_oplsaa_fit_CT_CT_C_OH_in_COOH(self): ): [], }, manual_dihedral_atom_numbers_list=[3, 2, 1, 4], - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian_style_final_files", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=5e-03, + r_squared_min =0.99, + r_squared_rtol=5e-03, ) assert ( @@ -2644,13 +2644,13 @@ def test_gaussian_style_files_fit_oplsaa_fit_CT_CT_C_OH_in_COOH_2_files_missing_ ): [0], }, manual_dihedral_atom_numbers_list=[3, 2, 1, 4], - zeroed_dihedral_atom_types=[["CT", "CT", "C", "O_3"]], + zero_dihedral_atom_types=[["CT", "CT", "C", "O_3"]], qm_engine="gaussian_style_final_files", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=0.02, + r_squared_min =0.99, + r_squared_rtol=0.02, ) assert ( @@ -3324,13 +3324,13 @@ def test_gaussian_log_file_fit_oplsaa_protonated_fragment_CT_CT_C_OH_in_COOH_bad "gaussian/CT_CT_C_OH/output/CT_CT_C_OH_multiplicity_1.log" ): [0], }, - zeroed_dihedral_atom_types=[["CT", "CT", "C", "O_3"]], + zero_dihedral_atom_types=[["CT", "CT", "C", "O_3"]], qm_engine="gaussian", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min =0.99, + r_squared_rtol=1e-03, ) def test_gaussian_style_files_fit_oplsaa_protonated_fragment_CT_CT_C_OH_in_COOH_bad_element_order_mol2( @@ -3364,13 +3364,13 @@ def test_gaussian_style_files_fit_oplsaa_protonated_fragment_CT_CT_C_OH_in_COOH_ ): [], }, manual_dihedral_atom_numbers_list=[3, 2, 1, 4], - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian_style_final_files", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=5e-03, + r_squared_min =0.99, + r_squared_rtol=5e-03, ) def test_gaussian_log_file_variable_VDWGeometricSigma_default(self): @@ -3387,13 +3387,13 @@ def test_gaussian_log_file_variable_VDWGeometricSigma_default(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log" ): [0], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=None, + combining_rule=None, atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min =0.99, + r_squared_rtol=1e-03, ) with open( @@ -3429,13 +3429,13 @@ def test_gaussian_log_file_variable_VDWGeometricSigma_True(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log" ): [0], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=None, + combining_rule=None, atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min =0.99, + r_squared_rtol=1e-03, ) with open( @@ -3471,13 +3471,13 @@ def test_gaussian_log_file_variable_VDWGeometricSigma_False(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log" ): [0], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) with open( @@ -3519,13 +3519,13 @@ def test_bad_fit_dihedral_atom_types_input_list_of_3(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log" ): [0], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) def test_bad_fit_dihedral_atom_types_input_list_of_4_with_int_at_0(self): @@ -3548,13 +3548,13 @@ def test_bad_fit_dihedral_atom_types_input_list_of_4_with_int_at_0(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log" ): [0], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) def test_bad_fit_dihedral_atom_types_input_list_of_4_with_int_at_1(self): @@ -3577,13 +3577,13 @@ def test_bad_fit_dihedral_atom_types_input_list_of_4_with_int_at_1(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log" ): [0], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) def test_bad_fit_dihedral_atom_types_input_list_of_4_with_int_at_2(self): @@ -3606,13 +3606,13 @@ def test_bad_fit_dihedral_atom_types_input_list_of_4_with_int_at_2(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log" ): [0], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) def test_bad_fit_dihedral_atom_types_input_list_of_4_with_int_at_3(self): @@ -3635,21 +3635,21 @@ def test_bad_fit_dihedral_atom_types_input_list_of_4_with_int_at_3(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log" ): [0], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) - def test_mol2_selection_file_does_not_exist(self): + def test_mol2_file_file_does_not_exist(self): value_path_mol2 = "bad_mol2_path.mol2" with pytest.raises( ValueError, match=f"ERROR: The {value_path_mol2} file " - r"\('mol2_selection'\) does not exists.", + r"\('mol2_file'\) does not exists.", ): fit_dihedral_with_gomc( ["HC", "CT", "CT", "HC"], @@ -3662,20 +3662,20 @@ def test_mol2_selection_file_does_not_exist(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log" ): [0], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) - def test_mol2_selection_file_no_mol2_extention(self): + def test_mol2_file_file_no_mol2_extention(self): value_path_mol2 = "bad_mol2_path" with pytest.raises( ValueError, - match=r"ERROR: Please enter enter mol2 file \('mol2_selection'\) name with the .mol2 extension.", + match=r"ERROR: Please enter enter mol2 file \('mol2_file'\) name with the .mol2 extension.", ): fit_dihedral_with_gomc( ["HC", "CT", "CT", "HC"], @@ -3688,20 +3688,20 @@ def test_mol2_selection_file_no_mol2_extention(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log" ): [0], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) - def test_mol2_selection_file_not_a_string(self): + def test_mol2_file_file_not_a_string(self): value_path_mol2 = 1 with pytest.raises( TypeError, - match=r"ERROR: Please enter mol2 file \('mol2_selection'\) as a string.", + match=r"ERROR: Please enter mol2 file \('mol2_file'\) as a string.", ): fit_dihedral_with_gomc( ["HC", "CT", "CT", "HC"], @@ -3714,13 +3714,13 @@ def test_mol2_selection_file_not_a_string(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log" ): [0], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) def test_xml_selection_file_does_not_exist(self): @@ -3728,7 +3728,7 @@ def test_xml_selection_file_does_not_exist(self): with pytest.raises( ValueError, match=f"ERROR: The {value_path_xml} file " - r"\('forcefield_selection'\) does not exists.", + r"\('forcefield_file'\) does not exists.", ): fit_dihedral_with_gomc( ["HC", "CT", "CT", "HC"], @@ -3743,13 +3743,13 @@ def test_xml_selection_file_does_not_exist(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log" ): [0], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) def test_xml_selection_file_no_xml_extention(self): @@ -3757,7 +3757,7 @@ def test_xml_selection_file_no_xml_extention(self): with pytest.raises( ValueError, match=r"ERROR: Please enter enter xml file " - r"\('forcefield_selection'\) name with the .xml extension.", + r"\('forcefield_file'\) name with the .xml extension.", ): fit_dihedral_with_gomc( ["HC", "CT", "CT", "HC"], @@ -3772,20 +3772,20 @@ def test_xml_selection_file_no_xml_extention(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log" ): [0], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) def test_xml_selection_file_not_a_string(self): value_path_xml = 1 with pytest.raises( TypeError, - match=r"ERROR: Please enter xml file \('forcefield_selection'\) as a string.", + match=r"ERROR: Please enter xml file \('forcefield_file'\) as a string.", ): fit_dihedral_with_gomc( ["HC", "CT", "CT", "HC"], @@ -3800,13 +3800,13 @@ def test_xml_selection_file_not_a_string(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log" ): [0], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) def test_temperature_unyt_units_not_a_temperture_but_pressure(self): @@ -3827,13 +3827,13 @@ def test_temperature_unyt_units_not_a_temperture_but_pressure(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log" ): [0], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) def test_temperature_unyt_units_not_in_unyt_units(self): @@ -3854,19 +3854,19 @@ def test_temperature_unyt_units_not_in_unyt_units(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log" ): [0], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) def test_qm_log_files_and_entries_not_a_dict(self): with pytest.raises( TypeError, - match=r"ERROR: The 'qm_log_files_and_entries_to_remove_dict' is not a dict " + match=r"ERROR: The 'qm_log_file_dict' is not a dict " r"with a string keys and list of int>=0 as the values. Example: " r"\{'path/HC_CT_CT_HC_part_1.log'\): \[\], 'path/HC_CT_CT_HC_part_2.log'\): \[0, 5\]\}", ): @@ -3879,19 +3879,19 @@ def test_qm_log_files_and_entries_not_a_dict(self): 298.15 * u.Kelvin, gomc_binary_directory, ["x"], - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) def test_qm_log_files_and_entries_key_1_not_a_string(self): with pytest.raises( TypeError, - match=r"ERROR: The 'qm_log_files_and_entries_to_remove_dict' is not a dict " + match=r"ERROR: The 'qm_log_file_dict' is not a dict " r"with a string keys and list of int>=0 as the values. Example: " r"\{'path/HC_CT_CT_HC_part_1.log'\): \[\], 'path/HC_CT_CT_HC_part_2.log'\): \[0, 5\]\}", ): @@ -3909,19 +3909,19 @@ def test_qm_log_files_and_entries_key_1_not_a_string(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1_copy_for_test.log" ): [0, 1], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) def test_qm_log_files_and_entries_key_2_not_a_string(self): with pytest.raises( TypeError, - match=r"ERROR: The 'qm_log_files_and_entries_to_remove_dict' is not a dict " + match=r"ERROR: The 'qm_log_file_dict' is not a dict " r"with a string keys and list of int>=0 as the values. Example: " r"\{'path/HC_CT_CT_HC_part_1.log'\): \[\], 'path/HC_CT_CT_HC_part_2.log'\): \[0, 5\]\}", ): @@ -3939,19 +3939,19 @@ def test_qm_log_files_and_entries_key_2_not_a_string(self): ): [], 2: [0, 1], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) def test_qm_log_files_and_entries_value_1_not_a_list(self): with pytest.raises( TypeError, - match=r"ERROR: The 'qm_log_files_and_entries_to_remove_dict' is not a dict " + match=r"ERROR: The 'qm_log_file_dict' is not a dict " r"with a string keys and list of int>=0 as the values. Example: " r"\{'path/HC_CT_CT_HC_part_1.log'\): \[\], 'path/HC_CT_CT_HC_part_2.log'\): \[0, 5\]\}", ): @@ -3971,19 +3971,19 @@ def test_qm_log_files_and_entries_value_1_not_a_list(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1_copy_for_test.log" ): [0, 1], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) def test_qm_log_files_and_entries_value_2_not_a_list(self): with pytest.raises( TypeError, - match=r"ERROR: The 'qm_log_files_and_entries_to_remove_dict' is not a dict " + match=r"ERROR: The 'qm_log_file_dict' is not a dict " r"with a string keys and list of int>=0 as the values. Example: " r"\{'path/HC_CT_CT_HC_part_1.log'\): \[\], 'path/HC_CT_CT_HC_part_2.log'\): \[0, 5\]\}", ): @@ -4003,19 +4003,19 @@ def test_qm_log_files_and_entries_value_2_not_a_list(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1_copy_for_test.log" ): "x", }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) def test_qm_log_files_and_entries_list_1_not_all_int(self): with pytest.raises( TypeError, - match=r"ERROR: The 'qm_log_files_and_entries_to_remove_dict' is not a dict " + match=r"ERROR: The 'qm_log_file_dict' is not a dict " r"with a string keys and list of int>=0 as the values. Example: " r"\{'path/HC_CT_CT_HC_part_1.log'\): \[\], 'path/HC_CT_CT_HC_part_2.log'\): \[0, 5\]\}", ): @@ -4035,19 +4035,19 @@ def test_qm_log_files_and_entries_list_1_not_all_int(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1_copy_for_test.log" ): "x", }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) def test_qm_log_files_and_entries_list_2_not_all_int(self): with pytest.raises( TypeError, - match=r"ERROR: The 'qm_log_files_and_entries_to_remove_dict' is not a dict " + match=r"ERROR: The 'qm_log_file_dict' is not a dict " r"with a string keys and list of int>=0 as the values. Example: " r"\{'path/HC_CT_CT_HC_part_1.log'\): \[\], 'path/HC_CT_CT_HC_part_2.log'\): \[0, 5\]\}", ): @@ -4067,19 +4067,19 @@ def test_qm_log_files_and_entries_list_2_not_all_int(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1_copy_for_test.log" ): [0, 5, "s"], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) def test_qm_log_files_and_entries_list_1_int_less_than_0(self): with pytest.raises( TypeError, - match=r"ERROR: The 'qm_log_files_and_entries_to_remove_dict' is not a dict " + match=r"ERROR: The 'qm_log_file_dict' is not a dict " r"with a string keys and list of int>=0 as the values. Example: " r"\{'path/HC_CT_CT_HC_part_1.log'\): \[\], 'path/HC_CT_CT_HC_part_2.log'\): \[0, 5\]\}", ): @@ -4099,19 +4099,19 @@ def test_qm_log_files_and_entries_list_1_int_less_than_0(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1_copy_for_test.log" ): [0, 5], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) def test_qm_log_files_and_entries_list_2_int_less_than_0(self): with pytest.raises( TypeError, - match=r"ERROR: The 'qm_log_files_and_entries_to_remove_dict' is not a dict " + match=r"ERROR: The 'qm_log_file_dict' is not a dict " r"with a string keys and list of int>=0 as the values. Example: " r"\{'path/HC_CT_CT_HC_part_1.log'\): \[\], 'path/HC_CT_CT_HC_part_2.log'\): \[0, 5\]\}", ): @@ -4131,13 +4131,13 @@ def test_qm_log_files_and_entries_list_2_int_less_than_0(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1_copy_for_test.log" ): [0, -5], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) def test_gomc_binary_path_not_a_string(self): @@ -4158,13 +4158,13 @@ def test_gomc_binary_path_not_a_string(self): "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log" ): [], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) def test_gomc_binary_path_containing_the_GOMC_CPU_NVT_file_does_not_exist( @@ -4187,19 +4187,19 @@ def test_gomc_binary_path_containing_the_GOMC_CPU_NVT_file_does_not_exist( "gaussian/HC_CT_CT_HC/output/HC_CT_CT_HC_multiplicity_1.log" ): [], }, - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, qm_engine="gaussian", - VDWGeometricSigma=False, + combining_rule='lorentz', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=1e-03, + r_squared_min=0.99, + r_squared_rtol=1e-03, ) - def test_zeroed_dihedral_atom_types_not_list(self): + def test_zero_dihedral_atom_types_not_list(self): with pytest.raises( TypeError, - match=r"ERROR: The 'zeroed_dihedral_atom_types' is not None or a list containing " + match=r"ERROR: The 'zero_dihedral_atom_types' is not None or a list containing " r"lists with 4 strings each. Example: " r"\[\['CT', 'CT, 'CT, 'HC'\], \['NT', 'CT, 'CT, 'HC'\]\].", ): @@ -4220,19 +4220,19 @@ def test_zeroed_dihedral_atom_types_not_list(self): ): [0], }, manual_dihedral_atom_numbers_list=[3, 2, 1, 4], - zeroed_dihedral_atom_types="str", + zero_dihedral_atom_types="str", qm_engine="gaussian_style_final_files", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=0.02, + r_squared_min=0.99, + r_squared_rtol=0.02, ) - def test_zeroed_dihedral_atom_types_list_1_str(self): + def test_zero_dihedral_atom_types_list_1_str(self): with pytest.raises( TypeError, - match=r"ERROR: The 'zeroed_dihedral_atom_types' is not None or a list containing " + match=r"ERROR: The 'zero_dihedral_atom_types' is not None or a list containing " r"lists with 4 strings each. Example: " r"\[\['CT', 'CT, 'CT, 'HC'\], \['NT', 'CT, 'CT, 'HC'\]\].", ): @@ -4253,19 +4253,19 @@ def test_zeroed_dihedral_atom_types_list_1_str(self): ): [0], }, manual_dihedral_atom_numbers_list=[3, 2, 1, 4], - zeroed_dihedral_atom_types=["str", ["HC", "CT", "CT", "C"]], + zero_dihedral_atom_types=["str", ["HC", "CT", "CT", "C"]], qm_engine="gaussian_style_final_files", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=0.02, + r_squared_min=0.99, + r_squared_rtol=0.02, ) - def test_zeroed_dihedral_atom_types_list_2_str(self): + def test_zero_dihedral_atom_types_list_2_str(self): with pytest.raises( TypeError, - match=r"ERROR: The 'zeroed_dihedral_atom_types' is not None or a list containing " + match=r"ERROR: The 'zero_dihedral_atom_types' is not None or a list containing " r"lists with 4 strings each. Example: " r"\[\['CT', 'CT, 'CT, 'HC'\], \['NT', 'CT, 'CT, 'HC'\]\].", ): @@ -4286,19 +4286,19 @@ def test_zeroed_dihedral_atom_types_list_2_str(self): ): [0], }, manual_dihedral_atom_numbers_list=[3, 2, 1, 4], - zeroed_dihedral_atom_types=[["CT", "CT", "C", "O_3"], "str"], + zero_dihedral_atom_types=[["CT", "CT", "C", "O_3"], "str"], qm_engine="gaussian_style_final_files", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=0.02, + r_squared_min=0.99, + r_squared_rtol=0.02, ) - def test_zeroed_dihedral_atom_types_list_1_not_4_strings(self): + def test_zero_dihedral_atom_types_list_1_not_4_strings(self): with pytest.raises( TypeError, - match=r"ERROR: The 'zeroed_dihedral_atom_types' is not None or a list containing " + match=r"ERROR: The 'zero_dihedral_atom_types' is not None or a list containing " r"lists with 4 strings each. Example: " r"\[\['CT', 'CT, 'CT, 'HC'\], \['NT', 'CT, 'CT, 'HC'\]\].", ): @@ -4319,22 +4319,22 @@ def test_zeroed_dihedral_atom_types_list_1_not_4_strings(self): ): [0], }, manual_dihedral_atom_numbers_list=[3, 2, 1, 4], - zeroed_dihedral_atom_types=[ + zero_dihedral_atom_types=[ ["CT", 1, "C", "O_3"], ["HC", "CT", "CT", "C"], ], qm_engine="gaussian_style_final_files", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=0.02, + r_squared_min=0.99, + r_squared_rtol=0.02, ) - def test_zeroed_dihedral_atom_types_list_2_not_4_strings(self): + def test_zero_dihedral_atom_types_list_2_not_4_strings(self): with pytest.raises( TypeError, - match=r"ERROR: The 'zeroed_dihedral_atom_types' is not None or a list containing " + match=r"ERROR: The 'zero_dihedral_atom_types' is not None or a list containing " r"lists with 4 strings each. Example: " r"\[\['CT', 'CT, 'CT, 'HC'\], \['NT', 'CT, 'CT, 'HC'\]\].", ): @@ -4355,22 +4355,22 @@ def test_zeroed_dihedral_atom_types_list_2_not_4_strings(self): ): [0], }, manual_dihedral_atom_numbers_list=[3, 2, 1, 4], - zeroed_dihedral_atom_types=[ + zero_dihedral_atom_types=[ ["CT", "CT", "C", "O_3"], ["HC", "CT", 2, "C"], ], qm_engine="gaussian_style_final_files", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=0.02, + r_squared_min=0.99, + r_squared_rtol=0.02, ) - def test_zeroed_dihedral_atom_types_list_1_not_lenght_4(self): + def test_zero_dihedral_atom_types_list_1_not_lenght_4(self): with pytest.raises( TypeError, - match=r"ERROR: The 'zeroed_dihedral_atom_types' is not None or a list containing " + match=r"ERROR: The 'zero_dihedral_atom_types' is not None or a list containing " r"lists with 4 strings each. Example: " r"\[\['CT', 'CT, 'CT, 'HC'\], \['NT', 'CT, 'CT, 'HC'\]\].", ): @@ -4391,22 +4391,22 @@ def test_zeroed_dihedral_atom_types_list_1_not_lenght_4(self): ): [0], }, manual_dihedral_atom_numbers_list=[3, 2, 1, 4], - zeroed_dihedral_atom_types=[ + zero_dihedral_atom_types=[ ["CT", "C", "O_3"], ["HC", "CT", "CT", "C"], ], qm_engine="gaussian_style_final_files", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=0.02, + r_squared_min=0.99, + r_squared_rtol=0.02, ) - def test_zeroed_dihedral_atom_types_list_2_not_lenght_4(self): + def test_zero_dihedral_atom_types_list_2_not_lenght_4(self): with pytest.raises( TypeError, - match=r"ERROR: The 'zeroed_dihedral_atom_types' is not None or a list containing " + match=r"ERROR: The 'zero_dihedral_atom_types' is not None or a list containing " r"lists with 4 strings each. Example: " r"\[\['CT', 'CT, 'CT, 'HC'\], \['NT', 'CT, 'CT, 'HC'\]\].", ): @@ -4427,16 +4427,16 @@ def test_zeroed_dihedral_atom_types_list_2_not_lenght_4(self): ): [0], }, manual_dihedral_atom_numbers_list=[3, 2, 1, 4], - zeroed_dihedral_atom_types=[ + zero_dihedral_atom_types=[ ["CT", "CT", "C", "O_3"], ["HC", "CT", "CT"], ], qm_engine="gaussian_style_final_files", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=0.02, + r_squared_min=0.99, + r_squared_rtol=0.02, ) def test_qm_engine_not_correct_value(self): @@ -4463,16 +4463,16 @@ def test_qm_engine_not_correct_value(self): ): [0], }, manual_dihedral_atom_numbers_list=[3, 2, 1, 4], - zeroed_dihedral_atom_types=[ + zero_dihedral_atom_types=[ ["CT", "CT", "C", "O_3"], ["HC", "CT", "CT", "C"], ], qm_engine="x", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=0.02, + r_squared_min=0.99, + r_squared_rtol=0.02, ) def test_qm_engine_not_a_string(self): @@ -4497,16 +4497,84 @@ def test_qm_engine_not_a_string(self): ): [0], }, manual_dihedral_atom_numbers_list=[3, 2, 1, 4], - zeroed_dihedral_atom_types=[ + zero_dihedral_atom_types=[ ["CT", "CT", "C", "O_3"], ["HC", "CT", "CT", "C"], ], qm_engine=["x"], - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=0.02, + r_squared_min=0.99, + r_squared_rtol=0.02, + ) + + def test_combining_rule_not_correct_value_is_list(self): + with pytest.raises( + ValueError, + match="ERROR: Please enter the 'combining_rule' file as a string of 'geometric' or 'lorentz' or None.", + ): + fit_dihedral_with_gomc( + ["CT", "CT", "C", "OH"], + self.get_fn( + "gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.mol2" + ), + self.get_fn("gmso_oplsaa_CT_CT_C_OH_in_COOH.xml"), + 298.15 * u.Kelvin, + gomc_binary_directory, + { + self.get_fn( + "gaussian_style_output_files/CT_CT_C_OH_split_part_2/output" + ): [], + self.get_fn( + "gaussian_style_output_files/CT_CT_C_OH_split_part_1/output" + ): [0], + }, + manual_dihedral_atom_numbers_list=[3, 2, 1, 4], + zero_dihedral_atom_types=[ + ["CT", "CT", "C", "O_3"], + ["HC", "CT", "CT", "C"], + ], + qm_engine="gaussian_style_final_files", + combining_rule=['geometric'], + atom_type_naming_style="general", + gomc_cpu_cores=1, + r_squared_min=0.99, + r_squared_rtol=0.02, + ) + + def test_combining_rule_not_correct_value_wrong_string(self): + with pytest.raises( + ValueError, + match="ERROR: Please enter the 'combining_rule' file as a string of 'geometric' or 'lorentz' or None.", + ): + fit_dihedral_with_gomc( + ["CT", "CT", "C", "OH"], + self.get_fn( + "gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.mol2" + ), + self.get_fn("gmso_oplsaa_CT_CT_C_OH_in_COOH.xml"), + 298.15 * u.Kelvin, + gomc_binary_directory, + { + self.get_fn( + "gaussian_style_output_files/CT_CT_C_OH_split_part_2/output" + ): [], + self.get_fn( + "gaussian_style_output_files/CT_CT_C_OH_split_part_1/output" + ): [0], + }, + manual_dihedral_atom_numbers_list=[3, 2, 1, 4], + zero_dihedral_atom_types=[ + ["CT", "CT", "C", "O_3"], + ["HC", "CT", "CT", "C"], + ], + qm_engine="gaussian_style_final_files", + combining_rule='x', + atom_type_naming_style="general", + gomc_cpu_cores=1, + r_squared_min=0.99, + r_squared_rtol=0.02, ) def test_atom_type_naming_style_not_correct_value(self): @@ -4533,16 +4601,16 @@ def test_atom_type_naming_style_not_correct_value(self): ): [0], }, manual_dihedral_atom_numbers_list=[3, 2, 1, 4], - zeroed_dihedral_atom_types=[ + zero_dihedral_atom_types=[ ["CT", "CT", "C", "O_3"], ["HC", "CT", "CT", "C"], ], qm_engine="gaussian_style_final_files", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="x", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=0.02, + r_squared_min=0.99, + r_squared_rtol=0.02, ) def test_atom_type_naming_style_not_a_string(self): @@ -4567,16 +4635,16 @@ def test_atom_type_naming_style_not_a_string(self): ): [0], }, manual_dihedral_atom_numbers_list=[3, 2, 1, 4], - zeroed_dihedral_atom_types=[ + zero_dihedral_atom_types=[ ["CT", "CT", "C", "O_3"], ["HC", "CT", "CT", "C"], ], qm_engine="gaussian_style_final_files", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style=["x"], gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=0.02, + r_squared_min=0.99, + r_squared_rtol=0.02, ) def test_gomc_cpu_cores_not_correct_value(self): @@ -4601,16 +4669,16 @@ def test_gomc_cpu_cores_not_correct_value(self): ): [0], }, manual_dihedral_atom_numbers_list=[3, 2, 1, 4], - zeroed_dihedral_atom_types=[ + zero_dihedral_atom_types=[ ["CT", "CT", "C", "O_3"], ["HC", "CT", "CT", "C"], ], qm_engine="gaussian_style_final_files", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="general", gomc_cpu_cores=0, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=0.02, + r_squared_min=0.99, + r_squared_rtol=0.02, ) def test_gomc_cpu_cores_not_a_int(self): @@ -4635,22 +4703,22 @@ def test_gomc_cpu_cores_not_a_int(self): ): [0], }, manual_dihedral_atom_numbers_list=[3, 2, 1, 4], - zeroed_dihedral_atom_types=[ + zero_dihedral_atom_types=[ ["CT", "CT", "C", "O_3"], ["HC", "CT", "CT", "C"], ], qm_engine="gaussian_style_final_files", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="general", gomc_cpu_cores=1.000, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=0.02, + r_squared_min=0.99, + r_squared_rtol=0.02, ) - def test_fit_min_validated_r_squared_not_correct_value_is_0(self): + def test_r_squared_min_not_correct_value_is_0(self): with pytest.raises( ValueError, - match=f"ERROR: The 'fit_min_validated_r_squared'= {0.00}, " + match=f"ERROR: The 'r_squared_min'= {0.00}, " f"but it must be a 0= " + f"does not match the validated case for 'r_squared_min' >= " f"{'0.99'}, " - f"within the relative tolerance or 'fit_validation_r_squared_rtol' = " + f"within the relative tolerance or 'r_squared_rtol' = " f"{'2e-07'}. \n" f"- Fit via the individual or multi-dihedral fit, when " f"Gaussian minus GOMC with the selected dihedral set to zero \n" @@ -4876,7 +4944,7 @@ def test_warning_fit_min_validated_r_squared_and_fit_validation_r_squared_rtol_n f"Gaussian minus GOMC with the selected individual dihedral added in GOMC \n" f"-- >R-squared = " f"{'0.987'} \n" - f"The 'fit_min_validated_r_squared' and 'fit_validation_r_squared_rtol' " + f"The 'r_squared_min' and 'r_squared_rtol' " f"variables may need to be adjusted, \n" f"there is likely something wrong with the fitting procedure, the " f"software parameters need tuned, or there is a bug in the software. \n\n " @@ -4901,13 +4969,13 @@ def test_warning_fit_min_validated_r_squared_and_fit_validation_r_squared_rtol_n ): [0], }, manual_dihedral_atom_numbers_list=[3, 2, 1, 4], - zeroed_dihedral_atom_types=[["CT", "CT", "C", "O_3"]], + zero_dihedral_atom_types=[["CT", "CT", "C", "O_3"]], qm_engine="gaussian_style_final_files", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=0.0000002, + r_squared_min=0.99, + r_squared_rtol=0.0000002, ) def test_gaussian_log_file_fit_oplsaa_protonated_fragment_CT_CT_C_OH_in_COOH_in_mie_form( @@ -4927,13 +4995,13 @@ def test_gaussian_log_file_fit_oplsaa_protonated_fragment_CT_CT_C_OH_in_COOH_in_ ], }, manual_dihedral_atom_numbers_list=[3, 2, 1, 4], - zeroed_dihedral_atom_types=[["CT", "CT", "C", "O_3"]], + zero_dihedral_atom_types=[["CT", "CT", "C", "O_3"]], qm_engine="gaussian_style_final_files", - VDWGeometricSigma=True, + combining_rule='geometric', atom_type_naming_style="general", gomc_cpu_cores=1, - fit_min_validated_r_squared=0.99, - fit_validation_r_squared_rtol=0.02, + r_squared_min=0.99, + r_squared_rtol=0.02, ) assert ( diff --git a/mosdef_dihedral_fit/utils/file_read_and_write.py b/mosdef_dihedral_fit/utils/file_read_and_write.py index 1d1292d..f31825c 100755 --- a/mosdef_dihedral_fit/utils/file_read_and_write.py +++ b/mosdef_dihedral_fit/utils/file_read_and_write.py @@ -444,7 +444,7 @@ def check_gaussian_optimized_coordinate_file_correct( def get_final_gaussian_output_file_data( - qm_log_files_and_entries_to_remove_dict, manual_dihedral_atom_numbers_list + qm_log_file_dict, manual_dihedral_atom_numbers_list ): """Get the gaussian/Gausview file data from the existing gaussian/Gausview files. @@ -457,7 +457,7 @@ def get_final_gaussian_output_file_data( Parameters ---------- - qm_log_files_and_entries_to_remove_dict: dict, {str: [int, ..., int]} + qm_log_file_dict: dict, {str: [int, ..., int]} This is a dictionary comprised of a key (string) of the QM gaussian/Gausview file data path and name, and a list of integers, which are the QM optimization parameters to remove from @@ -481,46 +481,46 @@ def get_final_gaussian_output_file_data( list of: all_dihedral_angle_degrees_list: list (nested list) This is the list of the optimized Gaussian dihedral angles (degrees) with the - specific angles removed per the 'qm_log_files_and_entries_to_remove_dict' list + specific angles removed per the 'qm_log_file_dict' list (value) input. This is a nested list, with an inner list for every - Gaussian log file or 'qm_log_files_and_entries_to_remove_dict' (key). + Gaussian log file or 'qm_log_file_dict' (key). all_energy_hartree_list: list (nested list) This is the list of the optimized Gaussian energies with the specific energies - (hartree) removed per the 'qm_log_files_and_entries_to_remove_dict' list + (hartree) removed per the 'qm_log_file_dict' list (value) input. This is a nested list, with an inner list for every - Gaussian log file or 'qm_log_files_and_entries_to_remove_dict' (key). + Gaussian log file or 'qm_log_file_dict' (key). all_coordinates_ang_list: list (nested list) This is the list of the optimized Gaussian energies with the specific energies - (hartree) removed per the 'qm_log_files_and_entries_to_remove_dict' list + (hartree) removed per the 'qm_log_file_dict' list (value) input. This is a nested list, with an inner list for every - Gaussian log file or 'qm_log_files_and_entries_to_remove_dict' (key). + Gaussian log file or 'qm_log_file_dict' (key). element_names_list: list This is the list of the Gaussian element names per the - 'qm_log_files_and_entries_to_remove_dict' list (value) input. + 'qm_log_file_dict' list (value) input. The list length is dependant on the number of elements in the Gaussian log file These values are confirmed to be the same for all entered Gaussian log files. number_of_atoms: int This is the number of atoms in the Gaussian - 'qm_log_files_and_entries_to_remove_dict' list (value) input. + 'qm_log_file_dict' list (value) input. These values are confirmed to be the same for all entered Gaussian log files. manual_dihedral_atom_numbers_list: list, list of four (4) int (example: [3,2,1,5]) This is a list of the dihedral atom numbers in order that were used for the dihedral fit. This information needs to be correct and in order to produce correct results. The values must be the same in all the combined files. """ - if not isinstance(qm_log_files_and_entries_to_remove_dict, dict): + if not isinstance(qm_log_file_dict, dict): raise TypeError( f"ERROR: In the 'get_final_gaussian_output_file_data' function, " f"the Gaussian 'log_files_and_entries_to_remove_dict' variable " - f"is a {type(qm_log_files_and_entries_to_remove_dict)} not a dict." + f"is a {type(qm_log_file_dict)} not a dict." ) else: - for key_j, value_j in qm_log_files_and_entries_to_remove_dict.items(): + for key_j, value_j in qm_log_file_dict.items(): if not isinstance(key_j, str): raise ValueError( f"ERROR: In the 'get_final_gaussian_output_file_data' function, " - f"the 'qm_log_files_and_entries_to_remove_dict' key " + f"the 'qm_log_file_dict' key " f"'{key_j}' is a {type(key_j)} not a string." ) if isinstance(value_j, list): @@ -528,13 +528,13 @@ def get_final_gaussian_output_file_data( if not isinstance(r_i, (int, np.int64)) or r_i < 0: raise TypeError( f"ERROR: In the 'get_final_gaussian_output_file_data' function, " - f"the 'qm_log_files_and_entries_to_remove_dict' values '{value_j}' " + f"the 'qm_log_file_dict' values '{value_j}' " f"are all not integers and >=0." ) else: raise TypeError( f"ERROR: In the 'get_final_gaussian_output_file_data' function, " - f"the 'qm_log_files_and_entries_to_remove_dict' " + f"the 'qm_log_file_dict' " f"'{value_j}' is a {type(value_j)} not a list." ) @@ -568,7 +568,7 @@ def get_final_gaussian_output_file_data( for ( direct_gaussian_folder_iter, entries_to_remove_list_iter, - ) in qm_log_files_and_entries_to_remove_dict.items(): + ) in qm_log_file_dict.items(): # reset the dihedral used per file all_used_and_unused_dihedral_angle_degrees_list = [] @@ -733,7 +733,7 @@ def get_final_gaussian_output_file_data( def get_gaussian_log_file_data( - qm_log_files_and_entries_to_remove_dict, + qm_log_file_dict, ): """Get the gaussian/Gausview file data from the log filefor all the optimized configurations. @@ -746,7 +746,7 @@ def get_gaussian_log_file_data( Parameters ---------- - qm_log_files_and_entries_to_remove_dict: dict, {str: [int, ..., int]} + qm_log_file_dict: dict, {str: [int, ..., int]} This is a dictionary comprised of a key (string) of the QM log file path and name, and a list of integers, which are the QM optimization parameters to remove from the written data, in order of reading from each file. These can be seen in the @@ -765,48 +765,48 @@ def get_gaussian_log_file_data( list of: all_dihedral_angle_degrees_list: list (nested list) This is the list of the optimized Gaussian dihedral angles (degrees) with the - specific angles removed per the 'qm_log_files_and_entries_to_remove_dict' list + specific angles removed per the 'qm_log_file_dict' list (value) input. This is a nested list, with an inner list for every - Gaussian log file or 'qm_log_files_and_entries_to_remove_dict' (key). + Gaussian log file or 'qm_log_file_dict' (key). all_energy_hartree_list: list (nested list) This is the list of the optimized Gaussian energies with the specific energies - (hartree) removed per the 'qm_log_files_and_entries_to_remove_dict' list + (hartree) removed per the 'qm_log_file_dict' list (value) input. This is a nested list, with an inner list for every - Gaussian log file or 'qm_log_files_and_entries_to_remove_dict' (key). + Gaussian log file or 'qm_log_file_dict' (key). all_coordinates_ang_list: list (nested list) This is the list of the optimized Gaussian energies with the specific energies - (hartree) removed per the 'qm_log_files_and_entries_to_remove_dict' list + (hartree) removed per the 'qm_log_file_dict' list (value) input. This is a nested list, with an inner list for every - Gaussian log file or 'qm_log_files_and_entries_to_remove_dict' (key). + Gaussian log file or 'qm_log_file_dict' (key). element_names_list: list This is the list of the Gaussian element names per the - 'qm_log_files_and_entries_to_remove_dict' list (value) input. + 'qm_log_file_dict' list (value) input. The list length is dependant on the number of elements in the Gaussian log file These values are confirmed to be the same for all entered Gaussian log files. number_of_atoms: int This is the number of atoms in the Gaussian - 'qm_log_files_and_entries_to_remove_dict' list (value) input. + 'qm_log_file_dict' list (value) input. These values are confirmed to be the same for all entered Gaussian log files. dihedral_atom_numbers_list: list of 4 integers This is the list of the dihedral atom numbers used in the Gaussian dihedral scan, which are taken from the Gaussian - 'qm_log_files_and_entries_to_remove_dict' list (value) input. + 'qm_log_file_dict' list (value) input. These values are confirmed to be the same for all entered Gaussian log files. """ - if not isinstance(qm_log_files_and_entries_to_remove_dict, dict): + if not isinstance(qm_log_file_dict, dict): raise TypeError( f"ERROR: In the 'get_gaussian_log_file_data' function, " f"the Gaussian 'log_files_and_entries_to_remove_dic' variable " - f"is a {type(qm_log_files_and_entries_to_remove_dict)} not a dict." + f"is a {type(qm_log_file_dict)} not a dict." ) else: - for key_j, value_j in qm_log_files_and_entries_to_remove_dict.items(): + for key_j, value_j in qm_log_file_dict.items(): if not isinstance(key_j, str): raise ValueError( f"ERROR: In the 'get_gaussian_log_file_data' function, " - f"the 'qm_log_files_and_entries_to_remove_dict' key " + f"the 'qm_log_file_dict' key " f"'{key_j}' is a {type(key_j)} not a string." ) if isinstance(value_j, list): @@ -814,13 +814,13 @@ def get_gaussian_log_file_data( if not isinstance(r_i, int) or r_i < 0: raise TypeError( f"ERROR: In the 'get_gaussian_log_file_data' function, " - f"the 'qm_log_files_and_entries_to_remove_dict' values '{value_j}' " + f"the 'qm_log_file_dict' values '{value_j}' " f"are all not integers and >=0." ) else: raise TypeError( f"ERROR: In the 'get_gaussian_log_file_data' function, " - f"the 'qm_log_files_and_entries_to_remove_dict' " + f"the 'qm_log_file_dict' " f"'{value_j}' is a {type(value_j)} not a list." ) @@ -837,7 +837,7 @@ def get_gaussian_log_file_data( for ( log_file_iter, entries_to_remove_list_iter, - ) in qm_log_files_and_entries_to_remove_dict.items(): + ) in qm_log_file_dict.items(): # run each log file with open(log_file_iter, "r") as fp: dihedral_scan_line = None @@ -1167,7 +1167,7 @@ def get_gaussian_log_file_data( def write_qm_data_files( - qm_log_files_and_entries_to_remove_dict, + qm_log_file_dict, manual_dihedral_atom_numbers_list=None, qm_engine="gaussian", ): @@ -1177,7 +1177,7 @@ def write_qm_data_files( Parameters ---------- - qm_log_files_and_entries_to_remove_dict: dict, {str: [int, ..., int]} + qm_log_file_dict: dict, {str: [int, ..., int]} * qm_engine="gaussian" This is a dictionary comprised of a key (string) of the QM log file path and name, and a list of integers, which are the QM optimization parameters to remove from @@ -1277,7 +1277,7 @@ def write_qm_data_files( element_names_list, number_of_atoms, dihedral_atom_numbers_list, - ] = get_gaussian_log_file_data(qm_log_files_and_entries_to_remove_dict) + ] = get_gaussian_log_file_data(qm_log_file_dict) elif qm_engine == "gaussian_style_final_files": if manual_dihedral_atom_numbers_list == None: @@ -1293,7 +1293,7 @@ def write_qm_data_files( number_of_atoms, dihedral_atom_numbers_list, ] = get_final_gaussian_output_file_data( - qm_log_files_and_entries_to_remove_dict, + qm_log_file_dict, manual_dihedral_atom_numbers_list=manual_dihedral_atom_numbers_list, ) @@ -1365,8 +1365,8 @@ def write_qm_data_files( def get_matching_dihedral_info_and_opls_fitting_data( fit_dihedral_atom_types, psf_path_and_filename, - qm_log_files_and_entries_to_remove_dict, - mol2_selection, + qm_log_file_dict, + mol2_file, qm_engine="gaussian", manual_dihedral_atom_numbers_list=None, ): @@ -1396,12 +1396,12 @@ def get_matching_dihedral_info_and_opls_fitting_data( psf_path_and_filename: str The path and filename of the PSF file, which shall be used to extract and map the dihedrals atom types/classes and all their associated atom number. - mol2_selection: str + mol2_file: str The mol2 file which matches the element, atom type, bonded connnections, the 'EXACT ATOM ORDER AND CONFIGURATION AS IN THE QM SIMULATION INPUT FILES'. This is required to know the MM bonding in the atoms, because QM simulations do not explictly specify the system bonds. - qm_log_files_and_entries_to_remove_dict: dict, {str: [int, ..., int]} + qm_log_file_dict: dict, {str: [int, ..., int]} * qm_engine="gaussian" This is a dictionary comprised of a key (string) of the QM log file path and name, and a list of integers, which are the QM optimization parameters to remove from @@ -1724,7 +1724,7 @@ def get_matching_dihedral_info_and_opls_fitting_data( number_of_atoms_list, dihedral_atom_numbers_list, ] = get_gaussian_log_file_data( - qm_log_files_and_entries_to_remove_dict + qm_log_file_dict ) elif qm_engine == "gaussian_style_final_files": @@ -1741,7 +1741,7 @@ def get_matching_dihedral_info_and_opls_fitting_data( number_of_atoms_list, dihedral_atom_numbers_list, ] = get_final_gaussian_output_file_data( - qm_log_files_and_entries_to_remove_dict, + qm_log_file_dict, manual_dihedral_atom_numbers_list=manual_dihedral_atom_numbers_list, ) else: @@ -1754,7 +1754,7 @@ def get_matching_dihedral_info_and_opls_fitting_data( [ atom_name_mol2_list, element_name_mol2_list, - ] = get_atom_names_and_elements_from_mol2(mol2_selection) + ] = get_atom_names_and_elements_from_mol2(mol2_file) if all_element_names_list != element_name_mol2_list: raise ValueError( f"ERROR: The QM elements do not match the mol2 file elements, in order. \n" @@ -1856,17 +1856,17 @@ def change_gomc_ff_file_dihedral_values( new_gomc_ff_filename, fit_dihedral_atom_types, fit_dihedral_opls_k_0_1_2_3_4_values=[0, 0, 0, 0, 0], - zeroed_dihedral_atom_types=None, + zero_dihedral_atom_types=None, ): """Rewrite the GOMC/CHARMM style force field file with modified fit dihedral values and other zeroed dihedrals. This rewrites the the GOMC/CHARMM style force field file with modified/entered values for the dihedral being fit ('fit_dihedral_opls_k_0_1_2_3_4_values'). It also allows - other dihedrals to be set to zero (via 'zeroed_dihedral_atom_types'), allowing + other dihedrals to be set to zero (via 'zero_dihedral_atom_types'), allowing proper dihedral fitting procedures, such as in COOH and amide groups. This function replaces the fit dihedral ('fit_dihedral_atom_types') values in with their new set values ('fit_dihedral_opls_k_0_1_2_3_4_values'), and - zeros all the other selected dihedrals ('zeroed_dihedral_atom_types'). + zeros all the other selected dihedrals ('zero_dihedral_atom_types'). Parameters @@ -1874,7 +1874,7 @@ def change_gomc_ff_file_dihedral_values( read_gomc_ff_filename: str The GOMC FF file name that will be modified with the new settable dihedral values (via 'fit_dihedral_atom_types' and 'fit_dihedral_opls_k_0_1_2_3_4_values'), and other - dihedrals which will be zeroed ('zeroed_dihedral_atom_types'). + dihedrals which will be zeroed ('zero_dihedral_atom_types'). fit_dihedral_atom_types: list of four (4) strings (Example: ['HC', 'CT, 'CT, 'HC']) The atom types/classes (strings in the list) of the dihedral which is being fitted with non-zero k-values. @@ -1882,7 +1882,7 @@ def change_gomc_ff_file_dihedral_values( The OPLS k-values (k0, k1, k2, k3, k4) that the 'fit_dihedral_atom_types' are changed too. NOTE: These need input in their correct unit form (i.e., kcal/mol or K) for the given GOMC force file outputs (i.e., kcal/mol for LJ and K for Mie or Exp6). - zeroed_dihedral_atom_types: nest list with lists of four (4) strings, default=None + zero_dihedral_atom_types: nest list with lists of four (4) strings, default=None The nests list(s) of the other dihedrals, that need to have their k-values zeroed to properly fit the the 'fit_dihedral_atom_types' dihedral. @@ -1894,7 +1894,7 @@ def change_gomc_ff_file_dihedral_values( Force files are written copied from the existing force field file (Example: MoSDeF-GOMC force file (.inp) file), and rewritten with the fit new dihedral values 'fit_dihedral_opls_k_0_1_2_3_4_values', and any other - dihedrals that need to be zeroed out ('zeroed_dihedral_atom_types') for + dihedrals that need to be zeroed out ('zero_dihedral_atom_types') for the 'fit_dihedral_atom_types' dihedral to be fit. """ @@ -1914,29 +1914,29 @@ def change_gomc_ff_file_dihedral_values( ) # check if the other dihedral which need zeroed are input correctly - zeroed_dihedral_atom_types_error = ( - f"ERROR: The zeroed_dihedral_atom_types' variable need to be 'None, " + zero_dihedral_atom_types_error = ( + f"ERROR: The zero_dihedral_atom_types' variable need to be 'None, " f"a list of strings, " f"or a nested list containing 1 or more list(s) of 4 strings, " f"where the strings are the atom types/classes." ) - if isinstance(zeroed_dihedral_atom_types, list): + if isinstance(zero_dihedral_atom_types, list): if ( - len(zeroed_dihedral_atom_types) == 4 - and isinstance(zeroed_dihedral_atom_types[0], str) - and isinstance(zeroed_dihedral_atom_types[1], str) - and isinstance(zeroed_dihedral_atom_types[2], str) - and isinstance(zeroed_dihedral_atom_types[3], str) + len(zero_dihedral_atom_types) == 4 + and isinstance(zero_dihedral_atom_types[0], str) + and isinstance(zero_dihedral_atom_types[1], str) + and isinstance(zero_dihedral_atom_types[2], str) + and isinstance(zero_dihedral_atom_types[3], str) ): # make it a nested list for the other files input - zeroed_dihedral_atom_types = [zeroed_dihedral_atom_types] + zero_dihedral_atom_types = [zero_dihedral_atom_types] - elif len(zeroed_dihedral_atom_types) >= 1 and isinstance( - zeroed_dihedral_atom_types, list + elif len(zero_dihedral_atom_types) >= 1 and isinstance( + zero_dihedral_atom_types, list ): - for list_i in zeroed_dihedral_atom_types: + for list_i in zero_dihedral_atom_types: if not len(list_i) == 4: - raise TypeError(zeroed_dihedral_atom_types_error) + raise TypeError(zero_dihedral_atom_types_error) if ( isinstance(list_i[0], str) @@ -1944,10 +1944,10 @@ def change_gomc_ff_file_dihedral_values( and isinstance(list_i[2], str) and isinstance(list_i[3], str) ): - raise TypeError(zeroed_dihedral_atom_types_error) + raise TypeError(zero_dihedral_atom_types_error) - elif not isinstance(zeroed_dihedral_atom_types, type(None)): - raise TypeError(zeroed_dihedral_atom_types_error) + elif not isinstance(zero_dihedral_atom_types, type(None)): + raise TypeError(zero_dihedral_atom_types_error) # check fit_dihedral_opls_k_0_1_2_3_4_values if all are zero all_k_values_zero_fit_dihedral_atom_types_bool = True @@ -1955,11 +1955,11 @@ def change_gomc_ff_file_dihedral_values( if k_i != 0: all_k_values_zero_fit_dihedral_atom_types_bool = False - # ensure 'fit_dihedral_atom_types' are not in the 'zeroed_dihedral_atom_types' - if zeroed_dihedral_atom_types is not None: - if fit_dihedral_atom_types in zeroed_dihedral_atom_types: + # ensure 'fit_dihedral_atom_types' are not in the 'zero_dihedral_atom_types' + if zero_dihedral_atom_types is not None: + if fit_dihedral_atom_types in zero_dihedral_atom_types: raise ValueError( - "ERROR: The 'fit_dihedral_atom_types' can not also be in the 'zeroed_dihedral_atom_types'." + "ERROR: The 'fit_dihedral_atom_types' can not also be in the 'zero_dihedral_atom_types'." ) # create dictionary for fitted dihedral types and its status of being written to the ff file @@ -1968,16 +1968,16 @@ def change_gomc_ff_file_dihedral_values( } # create dictionary for fitted dihedral types to be zeroed and its status of being written to the ff file - status_written_zeroed_dihedral_atom_types_dict = {} - if zeroed_dihedral_atom_types is not None: - for other_i in zeroed_dihedral_atom_types: - status_written_zeroed_dihedral_atom_types_dict.update( + status_written_zero_dihedral_atom_types_dict = {} + if zero_dihedral_atom_types is not None: + for other_i in zero_dihedral_atom_types: + status_written_zero_dihedral_atom_types_dict.update( {str(other_i): False} ) # write the new GOMC force field file with the selected dihedrals zeroed out gomc_modified_kvalues_ff_file = open(f"{new_gomc_ff_filename}", "w") - if zeroed_dihedral_atom_types is None: + if zero_dihedral_atom_types is None: gomc_modified_kvalues_ff_file.write( f"* This file was modified from the original GOMC FF file, by zeroing out the " f"fitted dihedral = {fit_dihedral_atom_types}.\n" @@ -1986,7 +1986,7 @@ def change_gomc_ff_file_dihedral_values( gomc_modified_kvalues_ff_file.write( f"* This file was modified from the original GOMC FF file, by zeroing out the " f"fitted dihedral = {fit_dihedral_atom_types} " - f"and the other selected dihedrals = {zeroed_dihedral_atom_types}.\n" + f"and the other selected dihedrals = {zero_dihedral_atom_types}.\n" ) gomc_modified_kvalues_ff_file.write( f"* NOTE: The selected dihedrals may have been zeroed out in the original force " @@ -2240,13 +2240,13 @@ def change_gomc_ff_file_dihedral_values( # set the zeroed dihedral types to zero in the GOMC/CHARMM style FF file elif ( (str(dih_m) or str(dih_m_reverse)) - in list(status_written_zeroed_dihedral_atom_types_dict.keys()) - and zeroed_dihedral_atom_types is not None - and status_written_zeroed_dihedral_atom_types_dict[str(dih_m)] + in list(status_written_zero_dihedral_atom_types_dict.keys()) + and zero_dihedral_atom_types is not None + and status_written_zero_dihedral_atom_types_dict[str(dih_m)] is False and ( - dih_m in zeroed_dihedral_atom_types - or dih_m_reverse in zeroed_dihedral_atom_types + dih_m in zero_dihedral_atom_types + or dih_m_reverse in zero_dihedral_atom_types ) ): # get the opls dihedrals and convert them to CHARMM style periodic @@ -2281,7 +2281,7 @@ def change_gomc_ff_file_dihedral_values( ) ) - status_written_zeroed_dihedral_atom_types_dict[ + status_written_zero_dihedral_atom_types_dict[ str(dih_m) ] = True @@ -2293,11 +2293,11 @@ def change_gomc_ff_file_dihedral_values( ) and ( str(dih_m) not in list( - status_written_zeroed_dihedral_atom_types_dict.keys() + status_written_zero_dihedral_atom_types_dict.keys() ) and str(dih_m_reverse) not in list( - status_written_zeroed_dihedral_atom_types_dict.keys() + status_written_zero_dihedral_atom_types_dict.keys() ) ): gomc_modified_kvalues_ff_file.write(f"{line_m}") From 61a02e796ff97b48a15b9b317f2a5e1ea0ad04ce Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Sun, 19 Nov 2023 15:58:11 +0000 Subject: [PATCH 02/12] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- .../dihedral_fit/fit_dihedral_with_gomc.py | 14 +- ...GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp | 2 +- .../tests/test_file_read_write.py | 8 +- .../tests/test_fit_dihedral_with_gomc.py | 134 +++++++++--------- .../utils/file_read_and_write.py | 16 +-- 5 files changed, 82 insertions(+), 92 deletions(-) diff --git a/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py b/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py index 1426aa8..d07ac50 100755 --- a/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py +++ b/mosdef_dihedral_fit/dihedral_fit/fit_dihedral_with_gomc.py @@ -611,16 +611,15 @@ def fit_dihedral_with_gomc( # Set the VDWGeometricSigma variable from the combining_rule if combining_rule == None: VDWGeometricSigma = None - elif combining_rule == 'geometric': + elif combining_rule == "geometric": VDWGeometricSigma = True - elif combining_rule == 'lorentz': + elif combining_rule == "lorentz": VDWGeometricSigma = False else: raise ValueError( "ERROR: Please enter the 'combining_rule' file as a string of 'geometric' or 'lorentz' or None." ) - # test the 'atom_type_naming_style' input if isinstance(atom_type_naming_style, str): if not atom_type_naming_style in ["general", "all_unique"]: @@ -637,9 +636,7 @@ def fit_dihedral_with_gomc( # test the 'r_squared_min' input if isinstance(r_squared_min, float): - if not ( - r_squared_min > 0 and r_squared_min < 1 - ): + if not (r_squared_min > 0 and r_squared_min < 1): raise ValueError( f"ERROR: The 'r_squared_min'= {r_squared_min}, " f"but it must be a 0 0 - and r_squared_rtol < 1 - ): + if not (r_squared_rtol > 0 and r_squared_rtol < 1): raise ValueError( f"ERROR: The 'r_squared_rtol' = {r_squared_rtol}, " f"but it must be a 0 Date: Sun, 19 Nov 2023 11:03:44 -0500 Subject: [PATCH 03/12] rename function variables --- mosdef_dihedral_fit/tests/files/dihedral.txt | 40 ------------------- .../files/dihedral_coords_position_36.txt | 9 ----- ...GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp | 2 +- .../tests/test_file_read_write.py | 4 +- 4 files changed, 3 insertions(+), 52 deletions(-) delete mode 100644 mosdef_dihedral_fit/tests/files/dihedral.txt delete mode 100644 mosdef_dihedral_fit/tests/files/dihedral_coords_position_36.txt diff --git a/mosdef_dihedral_fit/tests/files/dihedral.txt b/mosdef_dihedral_fit/tests/files/dihedral.txt deleted file mode 100644 index 5d90849..0000000 --- a/mosdef_dihedral_fit/tests/files/dihedral.txt +++ /dev/null @@ -1,40 +0,0 @@ -# Scan of Total Energy -# X-Axis: Scan Coordinate -# Y-Axis: Total Energy (Hartree) -# X Y - -170.0 -79.2284584810 - -160.0 -79.2276350548 - -150.0 -79.2264707680 - -140.0 -79.2252587144 - -130.0 -79.2243392257 - -120.0 -79.2239963440 - -110.0 -79.2243396104 - -100.0 -79.2252571229 - -90.0 -79.2264671389 - -80.0 -79.2276315942 - -70.0 -79.2284577839 - -60.0 -79.2287550063 - -50.0 -79.2284577649 - -40.0 -79.2276318383 - -30.0 -79.2264681503 - -20.0 -79.2252587599 - -10.0 -79.2243404876 - 0.0 -79.2239966896 - 10.0 -79.2243404856 - 20.0 -79.2252587696 - 30.0 -79.2264681707 - 40.0 -79.2276317493 - 50.0 -79.2284577902 - 60.0 -79.2287550076 - 70.0 -79.2284577870 - 80.0 -79.2276316437 - 90.0 -79.2264671464 - 100.0 -79.2252571148 - 110.0 -79.2243396623 - 120.0 -79.2239966359 - 130.0 -79.2243400256 - 140.0 -79.2252591195 - 150.0 -79.2264709151 - 160.0 -79.2276351404 - 170.0 -79.2284591083 - -180.0 -79.2287549865 diff --git a/mosdef_dihedral_fit/tests/files/dihedral_coords_position_36.txt b/mosdef_dihedral_fit/tests/files/dihedral_coords_position_36.txt deleted file mode 100644 index 2f6e77f..0000000 --- a/mosdef_dihedral_fit/tests/files/dihedral_coords_position_36.txt +++ /dev/null @@ -1,9 +0,0 @@ -Row Highlight Display Tag Symbol X Y Z -1 No Show 1 C -0.0 0.763665 -6e-06 -2 No Show 2 C -0.0 -0.763665 -6e-06 -3 No Show 3 H -1.012181 1.156071 -4e-06 -4 No Show 4 H 0.505895 1.156447 0.876552 -5 No Show 5 H 0.505848 1.156531 -0.876509 -6 No Show 6 H 1.012181 -1.156071 -4e-06 -7 No Show 7 H -0.505895 -1.156447 0.876552 -8 No Show 8 H -0.505848 -1.156531 -0.876509 diff --git a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp index e791c11..050b317 100644 --- a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp +++ b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp @@ -57,7 +57,7 @@ DIHEDRALS * CHARMM ! Boltzmann = 0.0019872041 kcal / (mol * K) ! ! type_1 type_2 type_3 type_4 Kchi n delta ! extended_type_1 extended_type_2 extended_type_3 extended_type_4 -HC CT CT HC 0.5 0 90.0 ! TMP_opls_140 TMP_opls_135 TMP_opls_135 TMP_opls_140 +HC CT CT HC 0.5 0 90.0 ! TMP_opls_140 TMP_opls_135 TMP_opls_135 TMP_opls_140 ! The input dihedral to periodic dihedral conversion error is OK [error <= 10^(-10)] ! Maximum( |(input dihedral calc)-(periodic dihedral calc)| ) = 3.608224830031759e-16 diff --git a/mosdef_dihedral_fit/tests/test_file_read_write.py b/mosdef_dihedral_fit/tests/test_file_read_write.py index 457f78b..8514aba 100644 --- a/mosdef_dihedral_fit/tests/test_file_read_write.py +++ b/mosdef_dihedral_fit/tests/test_file_read_write.py @@ -128,11 +128,11 @@ def test_write_xyz_file_from_gaussian(self): assert "dihedral_coords_position_2.coor" in os.listdir() def test_check_gaussian_angle_energy_file_correct(self): - full_path = self.get_fn("dihedral.txt") + full_path = self.get_fn("gaussian_style_output_files/CT_CT_C_OH/output/dihedral.txt") assert check_gaussian_angle_energy_file_correct(full_path) def test_check_gaussian_optimized_coordinate_file_correct(self): - full_path = self.get_fn("dihedral_coords_position_36.txt") + full_path = self.get_fn("gaussian_style_output_files/CT_CT_C_OH/output/dihedral_coords_position_36.txt") assert check_gaussian_optimized_coordinate_file_correct(full_path) def test_get_final_gaussian_output_file_data(self): From ed692efa5fb5d4d19bb6f55bc29a18a0c34bf55b Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Sun, 19 Nov 2023 16:03:58 +0000 Subject: [PATCH 04/12] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- .../output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp | 2 +- mosdef_dihedral_fit/tests/test_file_read_write.py | 8 ++++++-- 2 files changed, 7 insertions(+), 3 deletions(-) diff --git a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp index 050b317..e791c11 100644 --- a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp +++ b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp @@ -57,7 +57,7 @@ DIHEDRALS * CHARMM ! Boltzmann = 0.0019872041 kcal / (mol * K) ! ! type_1 type_2 type_3 type_4 Kchi n delta ! extended_type_1 extended_type_2 extended_type_3 extended_type_4 -HC CT CT HC 0.5 0 90.0 ! TMP_opls_140 TMP_opls_135 TMP_opls_135 TMP_opls_140 +HC CT CT HC 0.5 0 90.0 ! TMP_opls_140 TMP_opls_135 TMP_opls_135 TMP_opls_140 ! The input dihedral to periodic dihedral conversion error is OK [error <= 10^(-10)] ! Maximum( |(input dihedral calc)-(periodic dihedral calc)| ) = 3.608224830031759e-16 diff --git a/mosdef_dihedral_fit/tests/test_file_read_write.py b/mosdef_dihedral_fit/tests/test_file_read_write.py index 8514aba..8e8bedd 100644 --- a/mosdef_dihedral_fit/tests/test_file_read_write.py +++ b/mosdef_dihedral_fit/tests/test_file_read_write.py @@ -128,11 +128,15 @@ def test_write_xyz_file_from_gaussian(self): assert "dihedral_coords_position_2.coor" in os.listdir() def test_check_gaussian_angle_energy_file_correct(self): - full_path = self.get_fn("gaussian_style_output_files/CT_CT_C_OH/output/dihedral.txt") + full_path = self.get_fn( + "gaussian_style_output_files/CT_CT_C_OH/output/dihedral.txt" + ) assert check_gaussian_angle_energy_file_correct(full_path) def test_check_gaussian_optimized_coordinate_file_correct(self): - full_path = self.get_fn("gaussian_style_output_files/CT_CT_C_OH/output/dihedral_coords_position_36.txt") + full_path = self.get_fn( + "gaussian_style_output_files/CT_CT_C_OH/output/dihedral_coords_position_36.txt" + ) assert check_gaussian_optimized_coordinate_file_correct(full_path) def test_get_final_gaussian_output_file_data(self): From 02a2c325701511cc03e36d95e2814232de0ec4d0 Mon Sep 17 00:00:00 2001 From: bc118 Date: Sun, 19 Nov 2023 11:11:12 -0500 Subject: [PATCH 05/12] rename function variables --- .../fit_a_dihedral_with_Gaussian_and_write_all_files.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst b/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst index 6ed49d5..ecb2e79 100644 --- a/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst +++ b/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst @@ -118,7 +118,7 @@ Select the desired variables, file, and set the temperature. mol2_file = 'path_to_file/CT_CT_C_3_OH.mol2' # The temperature of the Molecular Mechanics (MM) simulation. - temperature_in_unyt_units = 298.15 * u.Kelvin + temperature_in_unyt_units = 25 * u.Celcius # Override the chosen mixing rule (combining_rule), 'geometric' or 'lorentz'), From 9aed7e0719a925ea9205dd179ea11b081bc95537 Mon Sep 17 00:00:00 2001 From: bc118 Date: Sun, 19 Nov 2023 11:29:41 -0500 Subject: [PATCH 06/12] rename function variables --- .../fit_a_dihedral_with_Gaussian_and_write_all_files.rst | 2 +- docs/reference/citing_mosdef_dihedral_fit_python.rst | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst b/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst index ecb2e79..34e9efb 100644 --- a/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst +++ b/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst @@ -92,7 +92,7 @@ The propionic acid CT-CT-C-OH dihedral fit example is provided below. This is an CT-CT-C-OH and CT-CT-C-O, by fitting the CT-CT-C-OH and zeroing the CT-CT-C-O, which makes it easier to fit. Additionally, one can perform the dihedral fit with QM calculations with any QM engine as long as they are in the -`Gaussian style output files format `_ +`Gaussian style output files format `_ together with the GOMC Molecular Mechanics (MM) engine, and write out all the viable dihedral fits via the standard OPLS equation. It also outputs the periodic dihedral format and the RB torsions format, which are analytically converted from the standard OPLS dihedral fit. diff --git a/docs/reference/citing_mosdef_dihedral_fit_python.rst b/docs/reference/citing_mosdef_dihedral_fit_python.rst index 9c9e2b1..377e918 100644 --- a/docs/reference/citing_mosdef_dihedral_fit_python.rst +++ b/docs/reference/citing_mosdef_dihedral_fit_python.rst @@ -4,7 +4,7 @@ Citing If you use this code for your research, please cite for following sources: -`The GitHub repository `_: +`The GitHub repository `_: **ACS** From 96cc0f3c01bb2b06fdfcadf7d8df60c418b194b8 Mon Sep 17 00:00:00 2001 From: bc118 Date: Sun, 19 Nov 2023 17:02:06 -0500 Subject: [PATCH 07/12] added the most important file to the examples and fixed Gaussian links. --- ...dral_with_Gaussian_and_write_all_files.rst | 44 +++++++++++++++++++ docs/index.rst | 2 +- docs/overview/general_info.rst | 2 +- ...GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp | 2 +- 4 files changed, 47 insertions(+), 3 deletions(-) diff --git a/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst b/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst index 34e9efb..e0d6310 100644 --- a/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst +++ b/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst @@ -22,6 +22,7 @@ Import the required packages. import unyt as u from mosdef_dihedral_fit.dihedral_fit.fit_dihedral_with_gomc import fit_dihedral_with_gomc + import os Select the desired variables, file, and set the temperature. @@ -85,6 +86,27 @@ Run the dihedral fit to fit to the MM simulations: r_squared_rtol=1e-03 ) +The most important output files: + +.. code:: ipython3 + + # The OPLS dihedral fit constants + os.system("cat opls_dihedral_k_constants_fit_energy.txt") + + # The periodic dihedral fit constants + os.system("cat periodic_dihedral_k_constants_fit_energy.txt") + + # The RB-torsions dihedral fit constants + os.system("cat RB_torsion_k_constants_fit_energy.txt") + + # The OPLS fit constants + os.system("cat all_normalized_energies_in_kcal_per_mol.txt") # contains the raw points used in the fits (QM - MM_less_dihedral(s)_energy being fit) + + +The plotted dihedral fits: + #. opls_all_single_fit_dihedral_k_constants_figure.pdf + #. opls_all_summed_dihedrals_k_constants_figure.pdf + Fit a dihedral for propionic acid using Gaussian-style output files ------------------------------------------------------------------- @@ -106,6 +128,7 @@ Import the required packages. import unyt as u from mosdef_dihedral_fit.dihedral_fit.fit_dihedral_with_gomc import fit_dihedral_with_gomc + import os Select the desired variables, file, and set the temperature. @@ -170,3 +193,24 @@ Run the dihedral fit to fit to the MM simulations: r_squared_min=0.99, r_squared_rtol=5e-03 ) + +The most important output files: + +.. code:: ipython3 + + # The OPLS dihedral fit constants + os.system("cat opls_dihedral_k_constants_fit_energy.txt") + + # The periodic dihedral fit constants + os.system("cat periodic_dihedral_k_constants_fit_energy.txt") + + # The RB-torsions dihedral fit constants + os.system("cat RB_torsion_k_constants_fit_energy.txt") + + # The OPLS fit constants + os.system("cat all_normalized_energies_in_kcal_per_mol.txt") # contains the raw points used in the fits (QM - MM_less_dihedral(s)_energy being fit) + + +The plotted dihedral fits: + #. opls_all_single_fit_dihedral_k_constants_figure.pdf + #. opls_all_summed_dihedrals_k_constants_figure.pdf diff --git a/docs/index.rst b/docs/index.rst index 355051f..bf7fba4 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -11,7 +11,7 @@ Ryckaert-Bellemans (RB) torsion. The **MoSDeF-dihedral-fit** software produces dihedral fits for existing force fields, compatible with `GPU Optimized Monte Carlo (GOMC) >= v2.75 `_ and `Molecular Simulation Design Framework (MoSDeF) `_, with only tens of lines of python code, -the `Gaussian 16 `_ log files, and a **mol2** file. +the `Gaussian 16 `_ log files, and a **mol2** file. .. note:: Currently, this means that only the fourth (4th) cosine multiple or power is utilized in the dihedral fit. diff --git a/docs/overview/general_info.rst b/docs/overview/general_info.rst index e47512b..aa4bd44 100644 --- a/docs/overview/general_info.rst +++ b/docs/overview/general_info.rst @@ -14,7 +14,7 @@ Ryckaert-Bellemans (RB) torsion. The **MoSDeF-dihedral-fit** software produces dihedral fits for existing force fields, compatible with `GPU Optimized Monte Carlo (GOMC) >= v2.75 `_ and `Molecular Simulation Design Framework (MoSDeF) `_, with only tens of lines of python code, -the `Gaussian 16 `_ log files, and a **mol2** file. +the `Gaussian 16 `_ log files, and a **mol2** file. .. note:: Currently, this means that only the fourth (4th) cosine multiple or power is utilized in the dihedral fit. diff --git a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp index e791c11..050b317 100644 --- a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp +++ b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp @@ -57,7 +57,7 @@ DIHEDRALS * CHARMM ! Boltzmann = 0.0019872041 kcal / (mol * K) ! ! type_1 type_2 type_3 type_4 Kchi n delta ! extended_type_1 extended_type_2 extended_type_3 extended_type_4 -HC CT CT HC 0.5 0 90.0 ! TMP_opls_140 TMP_opls_135 TMP_opls_135 TMP_opls_140 +HC CT CT HC 0.5 0 90.0 ! TMP_opls_140 TMP_opls_135 TMP_opls_135 TMP_opls_140 ! The input dihedral to periodic dihedral conversion error is OK [error <= 10^(-10)] ! Maximum( |(input dihedral calc)-(periodic dihedral calc)| ) = 3.608224830031759e-16 From 1c1af4b5de44813dfba4ecae1523ac4e80ea70b8 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Sun, 19 Nov 2023 22:02:31 +0000 Subject: [PATCH 08/12] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- .../output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp index 050b317..e791c11 100644 --- a/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp +++ b/mosdef_dihedral_fit/tests/files/gaussian/HC_CT_CT_HC/output/GOMC_pdb_psf_ff_files_dihedrals_zeroed.inp @@ -57,7 +57,7 @@ DIHEDRALS * CHARMM ! Boltzmann = 0.0019872041 kcal / (mol * K) ! ! type_1 type_2 type_3 type_4 Kchi n delta ! extended_type_1 extended_type_2 extended_type_3 extended_type_4 -HC CT CT HC 0.5 0 90.0 ! TMP_opls_140 TMP_opls_135 TMP_opls_135 TMP_opls_140 +HC CT CT HC 0.5 0 90.0 ! TMP_opls_140 TMP_opls_135 TMP_opls_135 TMP_opls_140 ! The input dihedral to periodic dihedral conversion error is OK [error <= 10^(-10)] ! Maximum( |(input dihedral calc)-(periodic dihedral calc)| ) = 3.608224830031759e-16 From e6a7a846035eac3a9d6bd5f87b4d924eb3112b3f Mon Sep 17 00:00:00 2001 From: bc118 Date: Sun, 19 Nov 2023 17:08:36 -0500 Subject: [PATCH 09/12] added the files that are the most important to the examples --- .../fit_a_dihedral_with_Gaussian_and_write_all_files.rst | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst b/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst index e0d6310..93f5f57 100644 --- a/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst +++ b/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst @@ -99,8 +99,8 @@ The most important output files: # The RB-torsions dihedral fit constants os.system("cat RB_torsion_k_constants_fit_energy.txt") - # The OPLS fit constants - os.system("cat all_normalized_energies_in_kcal_per_mol.txt") # contains the raw points used in the fits (QM - MM_less_dihedral(s)_energy being fit) + # This file contains the raw points used in the fits (QM - MM_less_dihedral(s)_energy being fit) + os.system("cat all_normalized_energies_in_kcal_per_mol.txt") The plotted dihedral fits: @@ -207,8 +207,8 @@ The most important output files: # The RB-torsions dihedral fit constants os.system("cat RB_torsion_k_constants_fit_energy.txt") - # The OPLS fit constants - os.system("cat all_normalized_energies_in_kcal_per_mol.txt") # contains the raw points used in the fits (QM - MM_less_dihedral(s)_energy being fit) + # This file contains the raw points used in the fits (QM - MM_less_dihedral(s)_energy being fit) + os.system("cat all_normalized_energies_in_kcal_per_mol.txt") The plotted dihedral fits: From a439f8533f3a779ebaf21836c3c0608b1ffbd592 Mon Sep 17 00:00:00 2001 From: bc118 Date: Sun, 19 Nov 2023 17:14:59 -0500 Subject: [PATCH 10/12] added the files that are the most important to the examples --- ...dral_with_Gaussian_and_write_all_files.rst | 25 ++++++++++++++----- 1 file changed, 19 insertions(+), 6 deletions(-) diff --git a/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst b/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst index 93f5f57..3709b16 100644 --- a/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst +++ b/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst @@ -91,15 +91,19 @@ The most important output files: .. code:: ipython3 # The OPLS dihedral fit constants + print('The OPLS dihedral fit constants:\n') os.system("cat opls_dihedral_k_constants_fit_energy.txt") - # The periodic dihedral fit constants + # The converted OPLS to periodic dihedral fit constants + print('The converted OPLS to periodic dihedral fit constants:\n') os.system("cat periodic_dihedral_k_constants_fit_energy.txt") - # The RB-torsions dihedral fit constants + # The converted OPLS to RB-torsions dihedral fit constants + print('The converted OPLS to RB-torsions dihedral fit constants:\n') os.system("cat RB_torsion_k_constants_fit_energy.txt") - # This file contains the raw points used in the fits (QM - MM_less_dihedral(s)_energy being fit) + # This file contains the raw points used in the fits (QM - MM_less_dihedral(s)_energy being fit) + print('This file contains the raw points used in the fits (QM - MM_less_dihedral(s)_energy being fit):\n') os.system("cat all_normalized_energies_in_kcal_per_mol.txt") @@ -108,6 +112,11 @@ The plotted dihedral fits: #. opls_all_summed_dihedrals_k_constants_figure.pdf +The plotted dihedral fits: + #. opls_all_single_fit_dihedral_k_constants_figure.pdf + #. opls_all_summed_dihedrals_k_constants_figure.pdf + + Fit a dihedral for propionic acid using Gaussian-style output files ------------------------------------------------------------------- The propionic acid CT-CT-C-OH dihedral fit example is provided below. This is an example where the CT-CT-C-OH is fit for both @@ -199,15 +208,19 @@ The most important output files: .. code:: ipython3 # The OPLS dihedral fit constants + print('The OPLS dihedral fit constants:\n') os.system("cat opls_dihedral_k_constants_fit_energy.txt") - # The periodic dihedral fit constants + # The converted OPLS to periodic dihedral fit constants + print('The converted OPLS to periodic dihedral fit constants:\n') os.system("cat periodic_dihedral_k_constants_fit_energy.txt") - # The RB-torsions dihedral fit constants + # The converted OPLS to RB-torsions dihedral fit constants + print('The converted OPLS to RB-torsions dihedral fit constants:\n') os.system("cat RB_torsion_k_constants_fit_energy.txt") - # This file contains the raw points used in the fits (QM - MM_less_dihedral(s)_energy being fit) + # This file contains the raw points used in the fits (QM - MM_less_dihedral(s)_energy being fit) + print('This file contains the raw points used in the fits (QM - MM_less_dihedral(s)_energy being fit):\n') os.system("cat all_normalized_energies_in_kcal_per_mol.txt") From 284373de15b87d43288fbc279a975062f81d49ea Mon Sep 17 00:00:00 2001 From: bc118 Date: Sun, 19 Nov 2023 17:20:18 -0500 Subject: [PATCH 11/12] added the files that are the most important to the examples --- .../fit_a_dihedral_with_Gaussian_and_write_all_files.rst | 5 ----- 1 file changed, 5 deletions(-) diff --git a/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst b/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst index 3709b16..1dd2f78 100644 --- a/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst +++ b/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst @@ -112,11 +112,6 @@ The plotted dihedral fits: #. opls_all_summed_dihedrals_k_constants_figure.pdf -The plotted dihedral fits: - #. opls_all_single_fit_dihedral_k_constants_figure.pdf - #. opls_all_summed_dihedrals_k_constants_figure.pdf - - Fit a dihedral for propionic acid using Gaussian-style output files ------------------------------------------------------------------- The propionic acid CT-CT-C-OH dihedral fit example is provided below. This is an example where the CT-CT-C-OH is fit for both From 85c8fb2d41e60bb38ad23f0a2283a6447ed0c294 Mon Sep 17 00:00:00 2001 From: bc118 Date: Tue, 21 Nov 2023 17:43:11 -0500 Subject: [PATCH 12/12] change fit_a_dihedral_with_Gaussian_and_write_all_files.rst link from my personal link to WSU page link --- .../fit_a_dihedral_with_Gaussian_and_write_all_files.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst b/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst index 1dd2f78..3649d81 100644 --- a/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst +++ b/docs/getting_started/quick_start/fit_a_dihedral_with_Gaussian_and_write_all_files.rst @@ -118,7 +118,7 @@ The propionic acid CT-CT-C-OH dihedral fit example is provided below. This is an CT-CT-C-OH and CT-CT-C-O, by fitting the CT-CT-C-OH and zeroing the CT-CT-C-O, which makes it easier to fit. Additionally, one can perform the dihedral fit with QM calculations with any QM engine as long as they are in the -`Gaussian style output files format `_ +`Gaussian style output files format `_ together with the GOMC Molecular Mechanics (MM) engine, and write out all the viable dihedral fits via the standard OPLS equation. It also outputs the periodic dihedral format and the RB torsions format, which are analytically converted from the standard OPLS dihedral fit.